C20H16FNO2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UV9G
FormulaC20H16FNO2S3
IUPAC InChI Key
MEMJAXIPVXUZEX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16FNO2S3/c1-20(2)17-16(19(25)27-26-17)13-10-11(24-3)8-9-15(13)22(20)18(23)12-6-4-5-7-14(12)21/h4-10H,1-3H3
IUPAC Name
(2-fluorophenyl)-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c1c(=S)ssc1C(N2C(=O)c1ccccc1F)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713782
ChEMBL ID 579939
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:32:05 (hh:mm:ss)

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