3D structure for (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One (DB03650)

611002
  -OEChem-10051720193D

28 30  0     0  0  0  0  0  0999 V2000
    1.9290   -3.1057    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    1.1673    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -1.4557   -0.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -1.1520    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.2501   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.9784   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.0724    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -0.7927   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -1.8966    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.5431   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    1.2827    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    2.6055   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    2.4649   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -1.0934   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.1698    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -0.4350   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.8280    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9584    0.5258    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -2.4219   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.6721   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.1881    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    3.6000   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -1.8396   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.3998    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    3.3729   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.6796   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394    1.5685    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    0.8349   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)\N=C1/C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)

> <INCHI_KEY>
ZJASRZFZRYISET-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O2

> <MOLECULAR_WEIGHT>
238.2414

> <EXACT_MASS>
238.074227574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06641092583113979

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78428936728715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.809736807666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.062670706748966

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.154088694077531

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4473573180367797

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
71.20150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 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 (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One (DB03650)

Structure for (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One (DB03650)