3D structure for 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE (DB07229)

447492
  -OEChem-10051720583D

46 49  0     0  0  0  0  0  0999 V2000
   -1.2177   -1.4662    0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.8443   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -0.6893   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -1.1935   -0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777    0.8890    0.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    0.4959   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.4209    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.7624   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.8377   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    1.2051    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790   -0.1509    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    0.2029    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279    0.6046    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.1808   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7751   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -0.3998    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    2.5343   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    1.5455   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -0.8072    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -1.5707   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -1.3720   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413   -1.2120    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -0.2178    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -2.3445   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379   -2.1845    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558   -2.7508    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    4.1354   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    2.1810    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -1.4104   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551    1.5246    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.9697   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -2.6867   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    1.7691   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   -2.3696   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -1.0669   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -0.7809    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -2.0470    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801   -2.7856   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -2.5012    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7317   -3.5081    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    3.7090   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    5.2231   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    3.8321    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.0482    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -2.0693   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    0.8306    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4 23  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  2  0  0  0  0
  5 46  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)

> <INCHI_KEY>
MINVOLKUPZPDNX-UHFFFAOYSA-N

> <FORMULA>
C22H19N3O2

> <MOLECULAR_WEIGHT>
357.4052

> <EXACT_MASS>
357.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9955106118085029

> <JCHEM_AVERAGE_POLARIZABILITY>
40.338236174682876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-5-methoxy-[1,1'-biphenyl]-2-olate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
3.3028952402353444

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.965742505331841

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.35184345815522

> <JCHEM_PKA_STRONGEST_BASIC>
11.219542431431302

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
128.7613

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE (DB07229)

Structure for 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE (DB07229)