2-(2-Methyl-benzoimidazol-1-yl)-1-phenyl-ethanone | C16H14N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B5DI
FormulaC16H14N2O
IUPAC InChI Key
LHGHIHJGYHJGOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O/c1-12-17-14-9-5-6-10-15(14)18(12)11-16(19)13-7-3-2-4-8-13/h2-10H,11H2,1H3
IUPAC Name
2-(2-methylbenzimidazol-1-yl)-1-phenylethanone
Common Name2-(2-Methyl-benzoimidazol-1-yl)-1-phenyl-ethanone
Canonical SMILES (Daylight)
O=C(c1ccccc1)CN1C(=[N]=[C]2=CC=CC=C12)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247948
ChemSpider ID369728
ChEMBL ID 1570682
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, 19:30:41 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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