C18H19FN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)064E
FormulaC18H19FN2O3S
IUPAC InChI Key
RYGPLQPCLXOBKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19FN2O3S/c19-16-5-3-15(4-6-16)18(22)20-17-7-1-14(2-8-17)13-21-9-11-25(23,24)12-10-21/h1-8H,9-13H2,(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)F)Nc1ccc(cc1)CN1CCS(=O)(=O)CC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801166
ChEMBL ID 1511126
Visibility Public
Molecule Tags

Format

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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 Time5:36:22 (hh:mm:ss)

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