3D structure for Fluclorolone acetonide (DB08973)

20054914
  -OEChem-10051722103D

61 65  0     1  0  0  0  0  0999 V2000
    1.4964    0.3883   -1.6961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -3.2427    0.6701 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.6100    1.6484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.5194   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    2.2825    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -1.0671    1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -2.5287   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761    0.5149   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -0.6733    0.4737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6685    0.5971    0.6311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7945    0.3031    1.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8992   -0.0114    0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4867   -0.6005   -0.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9672    1.2076    1.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5194    1.4981    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -1.5298   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -1.8565   -0.4548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0279   -0.8508    0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5653    1.6126    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.4805    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    1.8423   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    1.3833    1.5575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0720   -0.9405    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.5194    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.6644    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.6275   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.7036   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.8381   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    2.7977   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    0.9468   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.2011   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    0.1174   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    1.1190   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.2445    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    1.0895    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    1.2191    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    2.5542    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.0066   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -2.4634   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.2747   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    2.1431    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    2.3036    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.9624    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -2.4476    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.6759    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.9146    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -1.4131    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -2.7461    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -1.4821    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -2.6124   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -2.3392   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7138   -1.0171   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608    1.2081   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    2.8444   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.4499   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    2.8284   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    2.4799   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    3.8211   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.9178    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533   -1.8091   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498   -3.0144   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 27  1  0  0  0  0
  7 61  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 24 30  2  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 31  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
NJNWEGFJCGYWQT-VSXGLTOVSA-N

> <FORMULA>
C24H29Cl2FO5

> <MOLECULAR_WEIGHT>
487.39

> <EXACT_MASS>
486.1376076

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.43796933658143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.4224905069999987

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.790224849252478

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.731827374057339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3320858711255354

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
119.20729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flucloronide

> <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 Fluclorolone acetonide (DB08973)

Structure for Fluclorolone acetonide (DB08973)