C15H13BrN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9EHX
FormulaC15H13BrN3
IUPAC InChI Key
VMDOVYKVVGJLEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15BrN3/c16-13-6-7-14(17)19(10-13)9-12-4-1-3-11-5-2-8-18-15(11)12/h1-5,7-8,10-11H,6,9,17H2
IUPAC Name
5-bromo-1-(quinolin-8-ylmethyl)pyridin-1-ium-2-amine
Common Name
Canonical SMILES (Daylight)
Brc1ccc([n+](c1)Cc1cccc2=CC=[CH]=[N]=c12)N
Number of atoms32
Net Charge1
Forcefieldmultiple
Molecule ID188910
ChEMBL ID 1622971
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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