3D structure for 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile (DB07421)

46937071
  -OEChem-10051721023D

45 46  0     1  0  0  0  0  0999 V2000
   -2.2755    2.6776    0.1407 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806    2.9945   -1.0292 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    2.9314    1.1357 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -3.8567   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.6029    0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.9983   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566    1.8430   -1.2100 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5240    3.2156    0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -2.1848    0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    2.1233   -0.3301 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.1870    1.8075   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -2.9020    0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483   -1.7184   -0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1155   -2.4610   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030   -3.6404    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.3580   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.0272    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -1.9126   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -0.6872    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    0.8579    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348   -1.0819   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0776    0.3033   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -0.9772   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.5338    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    2.3378    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -0.0459   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.4651    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    1.1752   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2424    1.1340   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.0325    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -1.9841   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -3.3465   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -4.4626    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -2.9730    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -4.1034    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -3.1818    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -4.2231   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.5886   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.4790    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -2.9904   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -1.5305   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -1.9264   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    0.7645    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1888   -0.3078   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    2.4060    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 38  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 36  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  3  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB07421

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(NC1=CC(=C(C=C1)C#N)C(F)(F)F)[C@@](C)(O)COC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1

> <INCHI_KEY>
INVUBEGZQHQAMY-SJORKVTESA-N

> <FORMULA>
C18H16F3N3O5

> <MOLECULAR_WEIGHT>
411.3319

> <EXACT_MASS>
411.104205252

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.432197701732763e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95866638195998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.050020194333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228134645455299

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56616342083087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0300811367528357

> <JCHEM_POLAR_SURFACE_AREA>
128.65

> <JCHEM_REFRACTIVITY>
96.45040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-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 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile (DB07421)

Structure for 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile (DB07421)