3D structure for N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID (DB08507)

9543420
  -OEChem-10051721223D

53 54  0     1  0  0  0  0  0999 V2000
   -0.4703    1.1722    0.3264 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7936    1.8374    0.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -2.3008    1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.2818    3.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -0.3717   -0.3142 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9941   -0.9295    2.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -1.0645   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1132   -2.2660   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -3.0410   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.3134   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.1016   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.5136    1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    0.9707    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -4.2163   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.0885   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -0.6760   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    3.0079    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    1.9107   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.0437    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -0.7294   -1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    3.7364    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    2.6392   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    3.5520   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.5471    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -0.1385   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522    0.4997   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.3841   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -3.0221   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -1.9224   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -3.4474    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982   -1.6714    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.1884   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.8159    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    0.0688    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.0258    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -3.8745   -2.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -4.9183   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -4.7647   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -1.5462   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -1.3590   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -2.6444   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    3.1844    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    1.2178   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -0.2202    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -0.0253    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -1.2211   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    4.4512    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    2.4986   -2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    4.1207   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914    1.0365    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395   -0.1749   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    0.9582   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.4353    3.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 53  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08507

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC(C)C)(N(CC1=CC=CC=C1)[P@](C)(=O)C1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1

> <INCHI_KEY>
KGUVBHLPMGERAT-NIYFSFCBSA-N

> <FORMULA>
C20H27N2O3P

> <MOLECULAR_WEIGHT>
374.4137

> <EXACT_MASS>
374.175929252

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.018756042977567392

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83057069131977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.0419999999999994

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.778789132707743

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.718431402953188

> <JCHEM_PKA_STRONGEST_BASIC>
1.9378399429532862

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
104.4078

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 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 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID (DB08507)

Structure for N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID (DB08507)