3D structure for 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One (DB01754)

54695768
  -OEChem-10051719413D

23 24  0     0  0  0  0  0  0999 V2000
   -0.5588   -2.7784    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9652   -1.3760    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.3471    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    1.4224   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.7045   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -1.3991   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    0.7738   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3628    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.4157   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    2.8832   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    0.6438    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.7445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    2.4467    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -2.5031   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    3.2380   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    3.2380    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    3.3033   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.1712    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.3060   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -3.1041    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -0.6993    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01754

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)C(O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3

> <INCHI_KEY>
BDLJEQMXDNMETQ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.1834

> <EXACT_MASS>
191.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8904310675011663

> <JCHEM_AVERAGE_POLARIZABILITY>
18.65417912485203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.4608371633333336

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.085140388882309

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.094275634344609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0457292271546903

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
52.2548

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+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 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One (DB01754)

Structure for 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One (DB01754)