3D structure for 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE (DB07202)

6C3
  Mrv0541 02241213162D

24 27  0  0  0  0            999 V2000
   -1.9886   -4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -4.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -4.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -3.0025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -4.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 21  2  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07202

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(=C1)C1=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)

> <INCHI_KEY>
QINNOQKHPLWGBK-UHFFFAOYSA-N

> <FORMULA>
C19H13ClN2O2

> <MOLECULAR_WEIGHT>
336.772

> <EXACT_MASS>
336.066555377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3383271656811785e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33956131959695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
3.7183900833333325

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772179578052612

> <JCHEM_PKA_STRONGEST_BASIC>
0.5464177884360026

> <JCHEM_POLAR_SURFACE_AREA>
55.13

> <JCHEM_REFRACTIVITY>
103.99980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 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 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE (DB07202)

Structure for 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE (DB07202)