C22H14ClF2NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R4KN
FormulaC22H14ClF2NO3S
IUPAC InChI Key
RPHARLQSEQIZBG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H14ClF2NO3S/c23-15-3-8-18(9-4-15)30(28,29)21-13-26(12-14-1-5-16(24)6-2-14)20-10-7-17(25)11-19(20)22(21)27/h1-11,13H,12H2
IUPAC Name
3-(4-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]quinolin-4-one
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)Cn1cc(c(=O)c2c1ccc(c2)F)S(=O)(=O)c1ccc(cc1)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805179
ChEMBL ID 1594722
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:58:43 (hh:mm:ss)

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