3D structure for [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID (DB07771)

445015
  -OEChem-10051721083D

54 53  0     0  0  0  0  0  0999 V2000
    4.8179    1.0363    0.3936 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.6414   -0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    2.0769    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.3386    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.1619   -0.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    0.1140   -0.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.2500   -0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    0.0833    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -2.5098    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    1.4018   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -1.5358    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -0.9291   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.8429   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.0650   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.2122    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -2.8247   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.8973   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    2.9836    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -3.4909   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    2.5390   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -4.4623   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -3.2890    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    2.1197   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    1.3878   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0759   -0.3288   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.2692    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -3.2222    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -3.1157   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    1.2155   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    2.0806   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527   -1.1907   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.1151   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2536    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -0.2284    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.9746    2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353   -1.2083    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -3.0172   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.2532   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    3.6223    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    2.3986    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    3.6646    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    3.4593   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839    2.7668    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -5.4529   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -4.5654   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -4.1228   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -2.7746    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -4.2600    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.7156    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    2.7461   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    2.7778    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    3.2617   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    1.7367    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668   -0.3332    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 24  2  0  0  0  0
  7 24  1  0  0  0  0
  7 52  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+

> <INCHI_KEY>
JAOBYUCYSAOLHS-XGGJEREUSA-N

> <FORMULA>
C17H30NO5P

> <MOLECULAR_WEIGHT>
359.3976

> <EXACT_MASS>
359.186159587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.008896133963143

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38611629585525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.605914214666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.012034144016355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6571814970816126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.640216078863027

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
98.42649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-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 [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID (DB07771)

Structure for [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID (DB07771)