C17H19ClN6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WQYH
FormulaC17H19ClN6
IUPAC InChI Key
ZOOHOBOVHCAGEG-PHIMTYICSA-N
IUPAC InChI
InChI=1S/C17H19ClN6/c18-15-8-14(13-9-21-16-12(13)2-1-7-20-16)23-17(24-15)22-11-5-3-10(19)4-6-11/h1-2,7-11,21-22H,3-6,19H2/t10-,11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C@@H]1CC[C@@H](CC1)N[C]1=[N]=C(C=[C](=[N]=1)Cl)c1c[nH]c2=[N]=[CH]=CC=c12
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741501
ChEMBL ID 1973720
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:56:13 (hh:mm:ss)

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