C15H11Cl2N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9RTT
FormulaC15H11Cl2N2
IUPAC InChI Key
FHWZJRUSASYFFS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12Cl2N2/c16-14-5-4-11(10-15(14)17)18-12-6-8-19-7-2-1-3-13(19)9-12/h1-10,13,18H
IUPAC Name
N-(3,4-dichlorophenyl)quinolizin-5-ium-2-amine
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1Cl)Nc1cc[n+]2c(c1)cccc2
Number of atoms30
Net Charge1
Forcefieldmultiple
Molecule ID152607
ChEMBL ID 2110689
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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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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 8:38:28 (hh:mm:ss)

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