C20H15F3N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K48I
FormulaC20H15F3N2O3S
IUPAC InChI Key
BYHGFIYOZJWIDJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15F3N2O3S/c1-28-15-7-5-13(6-8-15)16-10-17(20(21,22)23)25-19(24-16)29-11-12-3-2-4-14(9-12)18(26)27/h2-10H,11H2,1H3,(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C]1=CC(=[N]=[C](=[N]=1)SCc1cccc(c1)C(=O)O)C(F)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801061
ChEMBL ID 1509602
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:12:26 (hh:mm:ss)

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