2-(3,5-Dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethanone | C15H13Cl2NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2DHI
FormulaC15H13Cl2NO3
IUPAC InChI Key
JSBPEIKQXHDUQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14Cl2NO3/c1-20-14-4-3-9(5-15(14)21-2)13(19)6-10-11(16)7-18-8-12(10)17/h3-5,7-8,11H,6H2,1-2H3
IUPAC Name
Common Name2-(3,5-Dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethanone
Canonical SMILES (Daylight)
COc1ccc(cc1OC)C(=O)CC1=C(Cl)C=[N]=[CH]=C1Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298846
ChemSpider ID58108651
ChEMBL ID 3315072
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:23:00 (hh:mm:ss)

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