C17H13Cl2N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8S49
FormulaC17H13Cl2N7O4
IUPAC InChI Key
PEPRTGZARCOZLX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13Cl2N7O4/c18-8-5-6-12(10(19)7-8)21-13(27)14(28)25-26-15(29)9-3-1-2-4-11(9)22-17(26)24-23-16(20)30/h1-7,24H,(H,21,27)(H,25,28)(H3,20,23,30)
IUPAC Name
N-[2-(2-carbamoylhydrazinyl)-4-oxoquinazolin-3-yl]-N'-(2,4-dichlorophenyl)oxamide
Common Name
Canonical SMILES (Daylight)
NC(=O)NNC1=[N]=[C]2=CC=CC=C2C(=O)N1NC(=O)C(=O)Nc1ccc(cc1Cl)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741540
ChEMBL ID 1975530
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 Time10:34:06 (hh:mm:ss)

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