N-{4-[(S)-Cyano(phenyl)methyl]phenylacetamide | C16H14N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2QDI
FormulaC16H14N2O
IUPAC InChI Key
VHHKZDKTYNLHDR-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C16H14N2O/c1-12(19)18-15-9-7-14(8-10-15)16(11-17)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,18,19)/t16-/m0/s1
IUPAC Name
N-[4-[(S)-cyano-phenylmethyl]phenyl]acetamide
Common NameN-{4-[(S)-Cyano(phenyl)methyl]phenylacetamide
Canonical SMILES (Daylight)
N#C[C@@H](c1ccccc1)c1ccc(cc1)NC(=O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248208
ChemSpider ID677302
ChEMBL ID 1580175
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, 17:29:14 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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