C20H18FNO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0SMR
FormulaC20H18FNO3S
IUPAC InChI Key
BWALKDVQDDXKJZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18FNO3S/c1-14-17(13-23)3-2-4-20(14)22-26(24,25)19-11-7-16(8-12-19)15-5-9-18(21)10-6-15/h2-12,22-23H,13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cccc(c1C)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820037
ChEMBL ID 2322462
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time4:58:03 (hh:mm:ss)

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