C19H17ClN6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7GSZ
FormulaC19H17ClN6O
IUPAC InChI Key
FKXCPPGJFMTQPI-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H17ClN6O/c1-11-7-9-13(10-8-11)22-18(27)16-12(2)21-19-23-24-25-26(19)17(16)14-5-3-4-6-15(14)20/h3-10,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)NC(=O)C1=C(C)Nc2n([C@H]1c1ccccc1Cl)nnn2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805122
ChEMBL ID 1593169
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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Current Processing StateCompleted
Total Processing Time4:22:20 (hh:mm:ss)

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