(2E)-1-(3,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one | C16H15NO3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9VY8
FormulaC16H15NO3
IUPAC InChI Key
QHOMUNQVGOCTOP-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c1-19-15-8-6-13(10-16(15)20-2)14(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b7-5+
IUPAC Name
(E)-1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one 1-(3,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
Common Name(2E)-1-(3,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
Canonical SMILES (Daylight)
COc1cc(ccc1OC)C(=O)/C=C/C1=CC=[CH]=[N]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335317
ChemSpider ID4578953
ChEMBL ID 1970023
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 2000 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, 11:12:08 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation