C17H20ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HIKG
FormulaC17H20ClN3OS
IUPAC InChI Key
PBHPYVLXXUBFFV-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H20ClN3OS/c1-2-3-4-7-10-23-16-13(11-19)15(20-17(22)21-16)12-8-5-6-9-14(12)18/h5-6,8-9,15H,2-4,7,10H2,1H3,(H2,20,21,22)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCSC1=C(C#N)[C@@H](NC(=O)N1)c1ccccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755027
ChEMBL ID 3354420
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 Time1:43:41 (hh:mm:ss)

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