3D structure for (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE (DB07487)

5287837
  -OEChem-10051721033D

29 30  0     1  0  0  0  0  0999 V2000
   -3.6512   -0.8361    0.0654 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6883   -0.3722   -0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.8490    1.5884 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0192   -0.8145   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4013    0.7693    0.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7367    2.0741   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    2.1457    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763    0.8366    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    0.6820   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -0.3340   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.7708    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -1.5423   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -0.4396    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.5942   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -0.4966    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.7004    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    2.9450   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583    2.1017   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    2.3679    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.9565   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.6893   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171    1.5385   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    1.6725    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -1.8499   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -2.4482   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -2.5416   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.2225    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -1.4879    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -0.2705   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB07487

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C[P@@]([H])([O-])=O)CCC2=CC(C)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1

> <INCHI_KEY>
QTHZTDVLJRQOGF-JTQLQIEISA-M

> <FORMULA>
C11H14O3P

> <MOLECULAR_WEIGHT>
225.2008

> <EXACT_MASS>
225.068055826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999844992934631

> <JCHEM_AVERAGE_POLARIZABILITY>
22.84095737037764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.5996000000000004

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1903582369836077

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850370377039816

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
57.509100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 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 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE (DB07487)

Structure for (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE (DB07487)