C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OG3H
FormulaC16H16N2O
IUPAC InChI Key
SCBONZQPXTUQOF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2O/c1-19-14-9-7-13(8-10-14)17-16-11-6-12-4-2-3-5-15(12)18-16/h2-5,7-10,17H,6,11H2,1H3
IUPAC Name
N-(4-methoxyphenyl)-3,4-dihydroquinolin-2-amine
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC1=[N]=[C]2=CC=CC=C2CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320455
ChEMBL ID 1309336
Visibility Public
Molecule Tags

Force Field Parameters

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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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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time8:35:07 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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