C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3W1E
FormulaC18H19N3O3
IUPAC InChI Key
HGDNBAYVPNUQSR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-2-24-14-9-7-13(8-10-14)19-11-18(23)21-12-17(22)20-15-5-3-4-6-16(15)21/h3-10,19H,2,11-12H2,1H3,(H,20,22)
IUPAC Name
4-[2-[(4-ethoxyphenyl)amino]acetyl]-1,3-dihydroquinoxalin-2-one
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)NCC(=O)N1CC(=O)Nc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741560
ChEMBL ID 1976289
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 Time3:49:43 (hh:mm:ss)

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