C17H14N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1HFS
FormulaC17H14N4
IUPAC InChI Key
WBBFVHQOKNFIQG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14N4/c1-2-6-13(7-3-1)12-19-16-17-18-10-11-21(17)15-9-5-4-8-14(15)20-16/h1-11,19H,12H2
IUPAC Name
N-(phenylmethyl)imidazo[2,1-c]quinoxalin-4-amine
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)CNC1=[N]=[C]2=CC=CC=C2N2C1=[N]=[CH]=C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341142
ChEMBL ID 2420578
Visibility Public
Molecule Tags

Format

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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2 days, 14:55:57 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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