3D structure for 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (DB07294)

445460
  -OEChem-10311712203D

55 57  0     1  0  0  0  0  0999 V2000
    2.4086   -0.8658    2.3082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    3.8467    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.8159   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -2.4067    0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   -1.1561   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.2154    0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -0.4941   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -1.5715    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   -1.3393   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -2.3068   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.0549   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.4495    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -1.3558   -2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    0.6402   -2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8184   -0.9589    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -2.6475    1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.0749   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.1325    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    1.6179    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    1.1515    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    2.6981    0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8490    2.2643    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    0.5524    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -0.4803    1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.9532   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -1.1308    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.3029   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -0.7392   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -1.4186   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -1.9036   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -0.6869   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -2.9390   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -2.9905   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -0.7546   -2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -2.1526   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.8236   -3.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    1.2120   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    0.2352   -3.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    1.3461   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.5314    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1111   -0.1524    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -1.7166    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -2.2637    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -3.4919    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -3.0391    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.4509   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.2008    2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    1.5650    2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    3.0062    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    4.5670    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.8742    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    1.7486   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -1.9370    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    0.6218   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135   -2.8581    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
  4 29  1  0  0  0  0
  4 55  1  0  0  0  0
  5 29  2  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07294

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@H](O)C(=O)NC1=C(F)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1

> <INCHI_KEY>
AANFHDFOMFRLLR-IBGZPJMESA-N

> <FORMULA>
C23H26FNO4

> <MOLECULAR_WEIGHT>
399.4552

> <EXACT_MASS>
399.18458653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92339144798784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.756809025333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.146245188641284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8707233744032328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.942383091578347

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
109.98329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-4-[(2S)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid

> <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-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (DB07294)

Structure for 3-fluoro-4-[2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8,-tetrahydro-naphtalen-2-yl)-acetylamino]-benzoic acid (DB07294)