3D structure for 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium (DB02226)

102194235
  -OEChem-10051719513D

95102  0     0  0  0  0  0  0999 V2000
    2.5254    0.5275    1.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -0.0460   -0.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -3.4048   -0.9739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    2.5242   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -1.7790   -2.0429 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2504    4.2227    0.8359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0189    3.1618    0.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -2.1022    3.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183   -2.4893    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.3812   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -3.7747    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -4.9771    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -4.8356    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -3.4825   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -1.1595   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.7993    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    2.1322    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    3.4450    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.5143    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.6999    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -1.0563   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.6290   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    3.7122    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -1.9641    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   -1.9273    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121   -2.2199   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    4.9998    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426    0.3327   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    1.8096    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    5.3195   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.7920    2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -0.6582   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    1.3246   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -3.1247   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    0.1649   -1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -3.2130    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -2.1198   -2.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   -1.8105   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    4.2342   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -3.0567   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.0748    2.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.2869    2.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203    3.1571   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.2380   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    2.5717   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    2.2647    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -0.9066   -2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    3.7892   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    3.4821    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    4.2443   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -1.6425    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -2.4588   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -3.7020    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502   -3.9039    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -5.0562   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -5.9009    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -5.6153   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -4.9913    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.7612    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    2.6461    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.2013   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.3222    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    4.2752    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    3.3960    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    2.8558    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    3.7650   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    5.8460    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    4.9309    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.7185   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994   -0.5517   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    0.7472   -2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    5.5021   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    6.2503    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    0.0719    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    0.2572   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746    1.6311   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792    0.8577   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -4.0928   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    1.0816   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -4.1331    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -3.0020   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -3.9523   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -4.2251    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    2.8287   -1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.1840   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    2.2302   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768    1.6821    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -0.8591   -3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099   -1.4161   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791   -1.1798   -2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304   -2.7110   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    4.3828   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    3.8367    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    5.1923   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -3.0580    3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  2 69  1  0  0  0  0
  3 14  2  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 33  1  0  0  0  0
  4 43  1  0  0  0  0
  5 38  1  0  0  0  0
  5 89  1  0  0  0  0
  5 90  1  0  0  0  0
  5 91  1  0  0  0  0
  6  7  2  0  0  0  0
  6 39  1  0  0  0  0
  8 41  2  0  0  0  0
  8 95  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 23  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  2  0  0  0  0
 21 26  1  0  0  0  0
 21 35  2  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 27  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 34  1  0  0  0  0
 26 37  2  0  0  0  0
 27 30  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 33  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 45  2  0  0  0  0
 29 46  1  0  0  0  0
 30 39  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 41  1  0  0  0  0
 31 74  1  0  0  0  0
 32 38  2  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 40  2  0  0  0  0
 34 78  1  0  0  0  0
 35 44  1  0  0  0  0
 35 79  1  0  0  0  0
 36 42  2  0  0  0  0
 36 80  1  0  0  0  0
 37 47  1  0  0  0  0
 37 81  1  0  0  0  0
 38 40  1  0  0  0  0
 39 43  2  0  0  0  0
 40 82  1  0  0  0  0
 41 42  1  0  0  0  0
 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 47  2  0  0  0  0
 44 85  1  0  0  0  0
 45 48  1  0  0  0  0
 45 86  1  0  0  0  0
 46 49  2  0  0  0  0
 46 87  1  0  0  0  0
 47 88  1  0  0  0  0
 48 50  2  0  0  0  0
 48 92  1  0  0  0  0
 49 50  1  0  0  0  0
 49 93  1  0  0  0  0
 50 94  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB02226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NAARZDJZGYBXKL-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN(CCNC2=C3CCCCC3=NC3=C2C=CC=C3)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1

> <INCHI_KEY>
NAARZDJZGYBXKL-UHFFFAOYSA-O

> <FORMULA>
C42H45N8

> <MOLECULAR_WEIGHT>
661.8603

> <EXACT_MASS>
661.37671848

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9876023857973588

> <JCHEM_AVERAGE_POLARIZABILITY>
77.75148107666334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-4-yl)hexyl]phenanthridin-5-ium

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.200567227194922

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.887155739788609

> <JCHEM_POLAR_SURFACE_AREA>
111.55

> <JCHEM_REFRACTIVITY>
217.11959999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium (DB02226)

Structure for 3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium (DB02226)