N-[4-(4-Pyridinylmethyl)phenyl]cyclopropanecarboxamide | C16H15N2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W6EU
FormulaC16H15N2O
IUPAC InChI Key
SVZFSSZUXNCTJN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c19-16(14-3-4-14)18-15-5-1-12(2-6-15)11-13-7-9-17-10-8-13/h1-2,5-10,14H,3-4,11H2,(H,18,19)
IUPAC Name
N-[4-(pyridin-4-ylmethyl)phenyl]cyclopropanecarboxamide
Common NameN-[4-(4-Pyridinylmethyl)phenyl]cyclopropanecarboxamide
Canonical SMILES (Daylight)
O=C(C1CC1)Nc1ccc(cc1)Cc1ccncc1
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320469
ChemSpider ID631290
ChEMBL ID 1309636
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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 Time8:44:06 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation