C14H18ClN3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7J60
FormulaC14H18ClN3
IUPAC InChI Key
CTTWQOKBDDZBJA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18ClN3/c1-2-3-6-17-14-10(8-16)9-18-13-7-11(15)4-5-12(13)14/h4-5,7,9,17H,2-3,6,8,16H2,1H3
IUPAC Name
3-(aminomethyl)-N-butyl-7-chloroquinolin-4-amine
Common Name
Canonical SMILES (Daylight)
CCCCNC1=C(CN)C=[N]=[C]2=CC(=CC=C12)Cl
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358378
ChEMBL ID 187216
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:

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, 2:26:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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