C16H21NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z2WO
FormulaC16H21NO4S
IUPAC InChI Key
SSSFJPMLEMOLRG-OAHLLOKOSA-N
IUPAC InChI
InChI=1S/C16H21NO4S/c1-11(2)15(16(18)21-4)17-10-9-12(3)13-7-5-6-8-14(13)22(17,19)20/h5-8,11,15H,3,9-10H2,1-2,4H3/t15-/m1/s1
IUPAC Name
methyl (2R)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydrobenzo[f]thiazepin-2-yl)butanoate
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H](N1CCC(=C)c2c(S1(=O)=O)cccc2)C(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727205
ChEMBL ID 1493420
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:22:21 (hh:mm:ss)

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