5-Chloro-3-pyridinylisonicotinate | C11H7ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z0V0
FormulaC11H7ClN2O2
IUPAC InChI Key
VKRSVMPQBKEFMM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H9ClN2O2/c12-9-5-10(7-14-6-9)16-11(15)8-1-3-13-4-2-8/h1,3-7,9H,2H2
IUPAC Name
(5-chloropyridin-3-yl) pyridine-4-carboxylate
Common Name5-Chloro-3-pyridinylisonicotinate
Canonical SMILES (Daylight)
ClC1=[CH]=[N]=CC(=C1)OC(=O)C1=CC=[N]=[CH]=C1
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID60751
ChemSpider ID17332208
ChEMBL ID 254103
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6 days, 11:16:58 (hh:mm:ss)

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Calculated Solvation Free Energy

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