N-(4-Chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)acetamide | C16H14ClN3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7YCJ
FormulaC16H14ClN3O
IUPAC InChI Key
LZUNPYYNPFCYRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15ClN3O/c1-10-8-11(2)19-16(15(10)9-18)20(12(3)21)14-6-4-13(17)5-7-14/h4-8,15H,1-3H3
IUPAC Name
Common NameN-(4-Chlorophenyl)-N-(3-cyano-4,6-dimethyl-2-pyridinyl)acetamide
Canonical SMILES (Daylight)
CC(=O)N(c1ccc(cc1)Cl)C1=[N]=C(C=C([C@H]1C#N)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID327303
ChemSpider ID647636
ChEMBL ID 1523376
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 Time1 day, 20:34:12 (hh:mm:ss)

ATB Pipeline Setting

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