3D structure for 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE (DB07620)

2799606
  -OEChem-10051721063D

35 36  0     0  0  0  0  0  0999 V2000
    1.2047    2.0086    1.8685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5697   -1.0846    2.1728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.1514   -1.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -2.6779    0.7417 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -1.0172    2.1133 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325   -0.9007    0.1046 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    2.5819   -0.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    0.6488   -2.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644   -2.1337   -2.3336 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1272    3.2208    0.8723 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0254   -2.2370   -0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841    3.3195   -1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -1.8179   -1.1207 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6083    2.6677   -0.1441 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7055    0.4331   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    0.5409   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.9530   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    1.2499   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.7052    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -1.5220   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    0.6808    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -0.3435   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.9170    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.8518   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.4087    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4757    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -1.3135    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -1.7957   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -2.6032   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    1.3128    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107   -0.6389   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.7015    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470   -1.3839   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -2.7642   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -1.9834   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  CHG  4   9  -1  10  -1  13   1  14   1
M  END
> <DATABASE_ID>
DB07620

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=C(Cl)C=C1Cl)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

> <INCHI_KEY>
INAZPZCJNPPHGV-UHFFFAOYSA-N

> <FORMULA>
C14H7Cl2F3N2O6S

> <MOLECULAR_WEIGHT>
459.181

> <EXACT_MASS>
457.935396685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.2463565965046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
5.407408062333333

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
120.42000000000002

> <JCHEM_REFRACTIVITY>
92.8557

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 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 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE (DB07620)

Structure for 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE (DB07620)