C16H21FN2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7MJZ
FormulaC16H21FN2O2S
IUPAC InChI Key
FMRYBKFQQNXZFJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21FN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC/N=C(\N1CC[C@H](CC1)C(=O)c1ccc(cc1)F)/S
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734332
ChEMBL ID 1703142
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:48:42 (hh:mm:ss)

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