3D structure for N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide (DB06945)

9933197
  -OEChem-10051720533D

48 50  0     0  0  0  0  0  0999 V2000
    3.5258    1.2648   -0.7796 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856   -1.0223   -0.7270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -2.4959   -0.9916 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3263   -2.1182    0.9908 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -1.9862    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.2045   -2.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051    2.1399   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -1.4040   -2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -2.6850   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    2.4862    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -1.8499    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -0.3861   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1919   -0.8611   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -0.3987    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   -2.1453    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -1.7114    1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.2586   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    1.6303   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    1.3125   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.2300    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    1.6016   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.5191    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    2.2049    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    1.5080    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    1.8642   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    0.2010    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -0.4440    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    0.8798   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -0.7834    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -1.4968   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -0.0887   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.0121   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -0.1367    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.3806    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -2.3907    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -2.9951   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -2.5870    1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -1.6135    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -1.6144    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.8500   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.4833    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.3671   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    2.9885    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -3.5491   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    2.8943   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -0.0847    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182    1.1637   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.8114    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06945

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)C1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)

> <INCHI_KEY>
FOSWRYKPHVPIDJ-UHFFFAOYSA-N

> <FORMULA>
C19H18F3NO6S

> <MOLECULAR_WEIGHT>
445.41

> <EXACT_MASS>
445.080692618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.021379196647385457

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91367801959909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.505449888666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.616617396644585

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.660623066235765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5666939079637836

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
100.21379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 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 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide (DB06945)

Structure for N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide (DB06945)