N-[4-(4-Pyridinylmethyl)phenyl]cyclopropanecarboxamide | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0NKO
FormulaC16H16N2O
IUPAC InChI Key
ZTEOWUGHDFQUQR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17N2O/c19-16(14-3-4-14)18-15-5-1-12(2-6-15)11-13-7-9-17-10-8-13/h1-2,5-7,9-10,14H,3-4,8,11H2,(H,18,19)
IUPAC Name
Common NameN-[4-(4-Pyridinylmethyl)phenyl]cyclopropanecarboxamide
Canonical SMILES (Daylight)
c1cc(ccc1NC(=O)C1CC1)CC1=CC=[N]=CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320468
ChemSpider ID631290
ChEMBL ID 1309636
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) 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 Time9:13:54 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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