C17H19ClN6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S2WE
FormulaC17H19ClN6S
IUPAC InChI Key
WQOWRWHAZIXVIV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19ClN6S/c1-23-5-7-24(8-6-23)17-21-14-3-2-12(18)10-13(14)16(22-17)20-11-15-19-4-9-25-15/h2-4,9-10,20H,5-8,11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)[C]1=[N]=[C](=c2c(=[N]=1)ccc(c2)Cl)NCC1=[N]=[CH]=CS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781254
ChEMBL ID 453877
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 Time4:52:04 (hh:mm:ss)

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