3D structure for 6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone (DB07869)

9600414
  -OEChem-12221921303D

45 47  0     1  0  0  0  0  0999 V2000
   -3.1311   -3.3287    1.2815 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    1.3597    1.2806 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5182    0.7075    2.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -0.4097   -1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.8893   -1.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.3605    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    2.3385    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    1.7132   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    2.4219   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    1.7976   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559    2.7673   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.1108    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    0.4069   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -1.2393    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.7208   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -2.2094   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -0.6535   -0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    1.7899    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.6122    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.5050   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100   -2.9053    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    3.1089    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -3.8511   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.4008    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    3.3396    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    2.0302    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    0.9732   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.6748   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    3.1767    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    1.4624   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    0.8012   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    2.1167   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    2.7516   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    3.7886   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.8905   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    2.5544   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -2.6147   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    1.6874    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.9664    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.9780    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -4.2479   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.9567    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624    3.2280    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074    3.1479    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -4.8589   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07869

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C(CCC)=C(C2=C1C=CC(Cl)=C2)[S@](=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m1/s1

> <INCHI_KEY>
QRBUGQMJMFAHKS-HSZRJFAPSA-N

> <FORMULA>
C18H22ClNO2S

> <MOLECULAR_WEIGHT>
351.891

> <EXACT_MASS>
351.10597735

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.005155217688271e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63954561641619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-[(R)-cyclohexanesulfinyl]-3-propyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8729568653333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.21412931687173

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9895124066116012

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
98.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <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-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone (DB07869)

Structure for 6-Chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-2(1H)-quinolinone (DB07869)