3D structure for 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine (DB07643)

24978486
  -OEChem-10051721063D

52 55  0     0  0  0  0  0  0999 V2000
   -5.3147   -0.7293   -2.1422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -1.9023   -0.8647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.8406   -0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.5684   -0.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    0.2209    0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    2.0075   -0.3207 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    1.6166   -0.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332    2.4212    0.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.0640    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -0.2948    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -0.0970   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.6727    1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.8643   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -1.0958    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    1.4614   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2383    0.8711    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803   -1.1779   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329   -0.1364   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189    1.3612    1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -0.2515   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132   -2.5184    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -0.6533   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8944    0.8443    1.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.6567    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5892   -0.1631    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    1.1023   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -2.9318    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -2.0042    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    1.5051    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.9355    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.1659    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.3273    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.1151   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859    0.1766   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    0.4172    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    1.6968    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    1.9000   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.7534   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -2.1092    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.0272    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282    1.6772   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    2.4511   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    2.1457    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -3.2555    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685    1.2259    2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035   -0.5541    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -3.9769    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305   -2.3536    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    1.0239   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    2.6133   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525    2.0913    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    3.3961   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  2  0  0  0  0
  6 26  2  0  0  0  0
  6 29  1  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 29  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C(Cl)=CC=C3)CC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)

> <INCHI_KEY>
XVLUVRFYGVJKGJ-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O

> <MOLECULAR_WEIGHT>
432.346

> <EXACT_MASS>
431.127965797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5448172589769704

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2702559604505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.302752262333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.544292878829314

> <JCHEM_PKA_STRONGEST_BASIC>
7.802921665610075

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
119.41529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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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 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine (DB07643)

Structure for 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine (DB07643)