3D structure for 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL (DB07490)

446716
  -OEChem-10051721033D

33 34  0     1  0  0  0  0  0999 V2000
   -5.8359   -0.3477   -1.8075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    2.5766    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108    0.9986   -1.1936 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4698    2.7655   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -3.6849    0.2883 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8036   -3.4137   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    1.5240   -0.6912 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7571   -2.9469   -0.1021 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.9447    1.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3811    0.3692    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.6231    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    0.6065    2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    1.2249    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.9980    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    0.6832   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -1.5397    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    1.3821   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.4364    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -0.6991   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    1.0820   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.7367    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    0.0225   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    2.0401    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758   -0.4711    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    1.0305    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    1.0279    3.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.6398    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232    2.2101   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -1.0575    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -1.1246   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    1.6820   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -1.5666    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    2.8384    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  END
> <DATABASE_ID>
DB07490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(C1=CC=C(Cl)C=C1)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1

> <INCHI_KEY>
MOZUMFSUQQHSCO-MRVPVSSYSA-N

> <FORMULA>
C14H11ClN2O5

> <MOLECULAR_WEIGHT>
322.701

> <EXACT_MASS>
322.035649179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9920562437135368

> <JCHEM_AVERAGE_POLARIZABILITY>
29.614556973589423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-(4-chlorophenyl)ethyl]-4,6-dinitrophenol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.532506672666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9034896168093765

> <JCHEM_PKA_STRONGEST_BASIC>
-7.678771083182637

> <JCHEM_POLAR_SURFACE_AREA>
106.51

> <JCHEM_REFRACTIVITY>
79.77049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-03 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-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL (DB07490)

Structure for 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL (DB07490)