3D structure for Hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester (DB06965)

4369425
  -OEChem-10311712183D

47 47  0     1  0  0  0  0  0999 V2000
    0.0897    3.0426   -0.2216 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1208    1.8139   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0052    0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    3.7183   -1.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    0.5896    0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    1.3007   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386    2.3474    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    0.6924    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.1408    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -0.4625   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -0.3384   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    1.7327    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -0.9241    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.6716   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -1.9242   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -2.7771    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -1.6836   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -3.8946    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.8011   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -3.9066    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    0.1186    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588    1.7601   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    0.5089   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    3.1748    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.9162    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.2167    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    1.4889    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    1.8331    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.3512    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -0.0083   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.7962   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -1.1442   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699    0.1343   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    1.3578    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    2.4911    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    2.2225   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -0.1199    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -1.4198    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -1.4501   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273   -2.7583   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8095   -2.3316    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -2.7787    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.8358   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    4.5547    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -4.7551    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.8111   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -4.7767    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 44  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  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 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06965

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCP(O)(=O)OC[C@H](C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1

> <INCHI_KEY>
MMTDYBZZRYOMFD-OAHLLOKOSA-N

> <FORMULA>
C16H27O3P

> <MOLECULAR_WEIGHT>
298.3575

> <EXACT_MASS>
298.169781242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.693712729406236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl[(2R)-2-methyl-3-phenylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.271774957333334

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.95662822203492

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
83.29990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl((2R)-2-methyl-3-phenylpropoxy)phosphinic acid

> <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 Hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester (DB06965)

Structure for Hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester (DB06965)