3D structure for 5-Bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide (DB03115)

448535
  -OEChem-11231911143D

40 41  0     1  0  0  0  0  0999 V2000
    2.8945   -6.0016    1.0891 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    5.2927    0.8492 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.2111    0.0456 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    2.7091    0.7400 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -2.5311   -2.4211 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    1.2670   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3206   -0.4573   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3113   -1.1171    0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    1.9299   -1.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.3403   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    1.4730    0.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.9699   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.0215   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2929    0.0693    0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8422    0.3190    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -1.6103   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.2099    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    3.3045   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558   -0.9457    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.7992   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.4972    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    3.5445    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.6922   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362   -1.7928    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -3.9499   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -3.0505    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -4.1291    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    1.0119    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    0.6995    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -0.6155    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.3746   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    4.1142   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382   -0.6188    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -1.9241    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.3309    1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.9785    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -4.7765   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -3.1696    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2518   -0.6178   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533   -0.2553    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(OC[C@@H](O)CO)C(=O)C1=CC(Br)=C(F)C(F)=C1N([H])C1=C(F)C=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1

> <INCHI_KEY>
XXSSGBYXSKOLAM-QMMMGPOBSA-N

> <FORMULA>
C16H13BrF3IN2O4

> <MOLECULAR_WEIGHT>
561.089

> <EXACT_MASS>
559.905547596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60618943789627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.743956839666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.71172081717091

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.669760767009215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9698575385597836

> <JCHEM_POLAR_SURFACE_AREA>
90.82

> <JCHEM_REFRACTIVITY>
103.7588

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <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 5-Bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide (DB03115)

Structure for 5-Bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide (DB03115)