3D structure for 3h-Indole-5,6-Diol (DB01811)

114683
  -OEChem-10051723563D

18 19  0     0  0  0  0  0  0999 V2000
   -2.7131    1.3832   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -1.3837   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.1115   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8845   -0.7156    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    1.4129    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.1065    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    0.6950    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -0.6986    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.0386   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.4982   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -2.5043   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.0798   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.1165    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.1851   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    0.7400   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.3381   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(O)C=C2C=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H

> <INCHI_KEY>
SGNZYJXNUURYCH-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.1467

> <EXACT_MASS>
149.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018825459457806344

> <JCHEM_AVERAGE_POLARIZABILITY>
14.744800354836912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indole-5,6-diol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.4648771656666666

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.02180371743158

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.717390018139788

> <JCHEM_PKA_STRONGEST_BASIC>
-6.33001005263298

> <JCHEM_POLAR_SURFACE_AREA>
56.25

> <JCHEM_REFRACTIVITY>
41.106300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 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 3h-Indole-5,6-Diol (DB01811)

Structure for 3h-Indole-5,6-Diol (DB01811)