2',5'-Dimethoxy-3-(3-pyridyl)acrylophenone | C16H14NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IBEL
FormulaC16H14NO3
IUPAC InChI Key
SEBUJWGZGAITSX-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c1-19-13-6-8-16(20-2)14(10-13)15(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b7-5+
IUPAC Name
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
Common Name2',5'-Dimethoxy-3-(3-pyridyl)acrylophenone
Canonical SMILES (Daylight)
COc1ccc(c(c1)C(=O)/C=C/c1cccnc1)OC
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320438
ChemSpider ID4897192
ChEMBL ID 1309032
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.

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Data

Current Processing StateCompleted
Total Processing Time9:45:17 (hh:mm:ss)

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