3D structure for (2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate (DB02514)

16133778
  -OEChem-11011712203D

21 21  0     0  0  0  0  0  0999 V2000
   -3.5127   -1.2310   -0.3961 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.1281   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    2.1843    1.4831 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8691    2.4729   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308   -0.3413   -0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379   -1.3114    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -0.1253   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.3108    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -1.1320    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.4625   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.5507    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.0438   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.9627   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -0.4922   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    1.8004    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -1.5998    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    1.2458   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -2.3338    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    0.5009   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.2886   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -1.5385   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB02514

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WSMRUPUEYOBWRC-VURMDHGXSA-M/SDF?record_type=3d

> <SMILES>
[O-]C(=O)C(=C/OP(=O)=O)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6-

> <INCHI_KEY>
WSMRUPUEYOBWRC-VURMDHGXSA-M

> <FORMULA>
C9H6O5P

> <MOLECULAR_WEIGHT>
225.1147

> <EXACT_MASS>
224.995284814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.429738631228393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-phenyl-3-(phosphooxy)prop-2-enoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.7812999999999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5063334507687407

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
63.065700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-phenyl-3-(phosphooxy)prop-2-enoate

> <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 (2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate (DB02514)

Structure for (2Z)-3-{[Oxido(oxo)phosphoranyl]oxy}-2-phenylacrylate (DB02514)