3D structure for (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide (DB06892)

1CX
  Mrv0541 02241213032D

25 26  0  0  0  0            999 V2000
    0.7947    0.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    3.4249    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.9499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.9499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  1  0  0  0
 15 25  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06892

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(F)C(F)=CC=C(C(=O)NOCCO)\C1=N\C1=C(F)C=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1

> <INCHI_KEY>
BDLJJGJCIWWATJ-OOHURIHSSA-N

> <FORMULA>
C15H12F3IN2O3

> <MOLECULAR_WEIGHT>
452.1671

> <EXACT_MASS>
451.984470295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9322860004213954

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90609668518165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.7738322106666664

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.988443979321495

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.138941688691833

> <JCHEM_PKA_STRONGEST_BASIC>
-2.776282387428016

> <JCHEM_POLAR_SURFACE_AREA>
70.92

> <JCHEM_REFRACTIVITY>
92.99140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 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 (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide (DB06892)

Structure for (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide (DB06892)