N'-[(1E)-3-Phenylpropylidene]benzohydrazide | C16H16N2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IEUL
FormulaC16H16N2O
IUPAC InChI Key
YQBFBHSIZYCIDT-GHRIWEEISA-N
IUPAC InChI
InChI=1S/C16H16N2O/c19-16(15-11-5-2-6-12-15)18-17-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-13H,7,10H2,(H,18,19)/b17-13+
IUPAC Name
N-(3-phenylpropylideneamino)benzamide
Common NameN'-[(1E)-3-Phenylpropylidene]benzohydrazide
Canonical SMILES (Daylight)
O=C(c1ccccc1)N/N=C/CCc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335325
ChemSpider ID7866888
ChEMBL ID 1970274
Visibility Public
Molecule Tags

Format

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 Time1 day, 3:56:20 (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

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation