C16H19Cl2N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5AR1
FormulaC16H19Cl2N6
IUPAC InChI Key
VMDGJSYXEBNZKO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20Cl2N6/c1-22-3-5-24(6-4-22)16-10-9-23(2)21-15(10)19-13-7-11(17)12(18)8-14(13)20-16/h7-9,13,22H,3-6H2,1-2H3,(H,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCN(CC1)C1=[N]=C2C=C(Cl)C(=C[C@H]2Nc2c1cn(n2)C)Cl
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1401953
ChEMBL ID 315131
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:34:24 (hh:mm:ss)

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