C16H19ClN6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3XXD
FormulaC16H19ClN6
IUPAC InChI Key
UUAXKAADUPQBHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19ClN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-14-9-11(17)3-4-13(14)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1CCN(CC1)C1=[N]=[C]2=CC=C(C=C2Nc2c1cn(n2)C)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401956
ChEMBL ID 315052
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 Time3:18:07 (hh:mm:ss)

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