N-(2-Methylphenyl)-6-quinoxalinecarboxamide | C16H13N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F9SE
FormulaC16H13N3O
IUPAC InChI Key
UFLZWHHODXHXDM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N3O/c1-11-4-2-3-5-13(11)19-16(20)12-6-7-14-15(10-12)18-9-8-17-14/h2-10H,1H3,(H,19,20)
IUPAC Name
N-(2-methylphenyl)quinoxaline-6-carboxamide
Common NameN-(2-Methylphenyl)-6-quinoxalinecarboxamide
Canonical SMILES (Daylight)
O=C(C1=CC=[C]2=[N]=CC=[N]=[C]2=C1)Nc1ccccc1C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248252
ChemSpider ID749103
ChEMBL ID 1581894
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 15:40:31 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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