3D structure for (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE (DB07798)

11349402
  -OEChem-10051721093D

38 39  0     1  0  0  0  0  0999 V2000
    1.5923   -2.4236    0.4261 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    1.0060   -0.6229 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    2.3256   -0.5419 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366    2.2314    1.0433 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.6291   -1.0132 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.2453    1.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -3.7682   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    1.8541    0.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.4685   -0.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    0.9845    0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7350    0.1603   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -0.4963   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.0364    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    1.0574    1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -0.6437    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -1.6788    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796    1.8359   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -1.5298   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.1197   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.0273   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.4356   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.9178   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594    0.3020    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    0.8029   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648   -0.6095   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    0.6059    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    1.7392    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.4791    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -0.2942    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983    2.5390   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    2.3977    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.8787   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3368   -2.9167   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.7652   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    0.5044   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    0.1878    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -0.1213    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    0.2131   -1.5371 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  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  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
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  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
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07798

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1

> <INCHI_KEY>
BBUDQLKRZPRPFD-LLVKDONJSA-N

> <FORMULA>
C13H16F4N2O2S

> <MOLECULAR_WEIGHT>
340.337

> <EXACT_MASS>
340.086861276

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4537099362414895

> <JCHEM_AVERAGE_POLARIZABILITY>
29.697384366939453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.6880822509999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.692732336908513

> <JCHEM_PKA_STRONGEST_BASIC>
6.922909814965656

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
73.84250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-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 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE (DB07798)

Structure for (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE (DB07798)