C15H18Cl2N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TZVG
FormulaC15H18Cl2N4O
IUPAC InChI Key
LVXHHBZKFYKYEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18Cl2N4O/c1-15(2,3)11-8-12(21(4)20-11)19-14(22)18-10-7-5-6-9(16)13(10)17/h5-8H,1-4H3,(H2,18,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(nn1C)C(C)(C)C)Nc1cccc(c1Cl)Cl
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164094
ChEMBL ID 41653
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time2:28:06 (hh:mm:ss)

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