3D structure for (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE (DB08419)

46937149
  -OEChem-10051721203D

32 32  0     1  0  0  0  0  0999 V2000
   -2.0683   -2.6520    1.4849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -1.5376   -0.1783 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9725   -0.0486    0.4177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    1.1506    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -1.9572   -1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.0320   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1296    2.3427    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904    1.0302   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    2.3455    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.5752    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -1.6405   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    0.4781   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.0863    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.1080   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.4997    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -0.5969   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    0.8971   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789    3.1844   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    2.5087    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.1166   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.8842   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    1.5729    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    3.3133    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    2.1730   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -1.3399    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683   -0.9871   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -2.6637   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    0.8728   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.1589    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.1776   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -0.8803    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -1.0518   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08419

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1

> <INCHI_KEY>
YEIXDWIEYXZUBR-MGPLVRAMSA-N

> <FORMULA>
C11H16ClO3P

> <MOLECULAR_WEIGHT>
262.67

> <EXACT_MASS>
262.052558597

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.403390391111918e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
25.58819968348113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-((2S)-1-phenoxybutan-2-yl methylphosphonochloridate)

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.817480814

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851898084960938

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
64.72700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE (DB08419)

Structure for (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE (DB08419)