C18H20FNO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OXNF
FormulaC18H20FNO6S
IUPAC InChI Key
LHAOSLUFSMDERE-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C18H20FNO6S/c1-23-13-10-17(25-3)14(18(11-13)26-4)7-8-27(21,22)20-12-5-6-16(24-2)15(19)9-12/h5-11,20H,1-4H3/b8-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Nc1ccc(c(c1)F)OC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022686
ChEMBL ID 2397987
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:37:57 (hh:mm:ss)

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