C18H17ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DMUU
FormulaC18H17ClN4O3
IUPAC InChI Key
HTXFBUAGILGVFA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN4O3/c19-13-7-5-12(6-8-13)9-20-16(24)10-21-18(26)23-11-17(25)22-14-3-1-2-4-15(14)23/h1-8H,9-11H2,(H,20,24)(H,21,26)(H,22,25)
IUPAC Name
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(NCc1ccc(cc1)Cl)CNC(=O)N1CC(=O)Nc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734318
ChEMBL ID 1702961
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:10:18 (hh:mm:ss)

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