5-[(6-Methyl-2-pyridinyl)ethynyl]nicotinonitrile | C14H9N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)51W4
FormulaC14H9N3
IUPAC InChI Key
MOPIUJBVMRZHJD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11N3/c1-11-3-2-4-14(17-11)6-5-12-7-13(8-15)10-16-9-12/h2-3,7,9-10,12H,4H2,1H3
IUPAC Name
Common Name5-[(6-Methyl-2-pyridinyl)ethynyl]nicotinonitrile
Canonical SMILES (Daylight)
N#CC1=CC(=[CH]=[N]=C1)C#CC1=[N]=[C](=CC=C1)C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID106004
ChemSpider ID24672135
ChEMBL ID 1098656
Visibility Public
Molecule Tags

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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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:

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 Time14:08:10 (hh:mm:ss)

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