C20H16F5N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YXHG
FormulaC20H16F5N3O2S
IUPAC InChI Key
FEHJQIXPWCMXDA-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C20H16F5N3O2S/c1-10(2)19-14-9-26-27-18(14)13-7-15(21)16(22)8-17(13)28(19)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H3,(H,26,27)/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC([C@@H]1c2c[nH]nc2c2c(N1S(=O)(=O)c1ccc(cc1)C(F)(F)F)cc(c(c2)F)F)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022645
ChEMBL ID 2396779
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2:10:06 (hh:mm:ss)

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