5-{[(6-Methyl-2-pyridinyl)amino]methyl-8-quinolinol | C16H15N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CEO4
FormulaC16H15N3O
IUPAC InChI Key
HYCDFNZSAOXRNO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15N3O/c1-11-4-2-6-15(19-11)18-10-12-7-8-14(20)16-13(12)5-3-9-17-16/h2-9,18,20H,10H2,1H3
IUPAC Name
5-[[(6-methylpyridin-2-yl)amino]methyl]quinolin-8-ol
Common Name5-{[(6-Methyl-2-pyridinyl)amino]methyl-8-quinolinol
Canonical SMILES (Daylight)
C[C]1=CC=CC(=[N]=1)NCc1ccc(c2=[N]=[CH]=CC=c12)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337928
ChemSpider ID725130
ChEMBL ID 2094406
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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, 14:56:05 (hh:mm:ss)

ATB Pipeline Setting

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