C18H19N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9L5J
FormulaC18H19N3O2S
IUPAC InChI Key
BDQZIWDCYPOZEH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S/c1-21(2)10-9-19-17(22)12-7-8-16-14(11-12)20-18(23)13-5-3-4-6-15(13)24-16/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,23)
IUPAC Name
N-(2-dimethylaminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CN(CCNC(=O)c1ccc2c(c1)NC(=O)c1c(S2)cccc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734320
ChEMBL ID 1702982
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:58:04 (hh:mm:ss)

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