1',3-Dimethyl-1',2',3',6'-tetrahydro-2,4'-bipyridine | C12H16N2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WERU
FormulaC12H16N2
IUPAC InChI Key
DODIOPIBEQPODK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N2/c1-10-4-3-7-13-12(10)11-5-8-14(2)9-6-11/h3-5,7,10H,6,8-9H2,1-2H3
IUPAC Name
Common Name1',3-Dimethyl-1',2',3',6'-tetrahydro-2,4'-bipyridine
Canonical SMILES (Daylight)
CN1CCC(=CC1)C1=[N]=[CH]=CC=C1C
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID156455
ChemSpider ID23116069
ChEMBL ID 17223
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 Time2 days, 7:35:25 (hh:mm:ss)

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