3D structure for 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE (DB07748)

16122526
  -OEChem-10051721083D

33 33  0     0  0  0  0  0  0999 V2000
    0.7768    2.0745    0.1165 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -0.9406    0.0058 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -2.0700    0.5493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8219   -2.1307   -0.5095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6333   -0.8958    1.2836 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.3593   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    3.0488    1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.4902   -1.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -0.2428   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987   -2.3229   -0.8336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -1.4395    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    0.0139   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    0.7324    0.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.4612   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.3882   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.2056    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    1.3899    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.8383   -1.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    0.8415    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    0.2902   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.2918   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -1.3313    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.1639   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -1.1244    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.5687    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -2.1013   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -1.5069    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.8072    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.8233   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.8541    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.1378   -2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -2.8343   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012   -1.7576    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07748

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)OCCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)

> <INCHI_KEY>
JDDKDMFCTOZVCJ-UHFFFAOYSA-N

> <FORMULA>
C9H11F3NO7PS

> <MOLECULAR_WEIGHT>
365.22

> <EXACT_MASS>
364.994593528

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8569211939688346

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83069376717113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxy}phosphonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.4203961943333334

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.525434722806551

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5009781949303183

> <JCHEM_PKA_STRONGEST_BASIC>
-5.296153117106948

> <JCHEM_POLAR_SURFACE_AREA>
122.16

> <JCHEM_REFRACTIVITY>
63.3481

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE (DB07748)

Structure for 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE (DB07748)