C17H21ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WSQ7
FormulaC17H21ClN3OS
IUPAC InChI Key
BFABOAYLPIHRAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H22ClN3OS/c1-23-17-19-15(11-13-5-7-14(18)8-6-13)16(22)21(17)12-20-9-3-2-4-10-20/h5-8,20H,2-4,9-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSC1=[N]=C(C(=O)N1C[NH]1CCCCC1)Cc1ccc(cc1)Cl
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1741507
ChEMBL ID 1973998
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:54:05 (hh:mm:ss)

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