Diethyl6-bromo-2,4-quinolinedicarboxylate | C15H14BrNO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H0YX
FormulaC15H14BrNO4
IUPAC InChI Key
CRPKCORJGURIRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15BrNO4/c1-3-20-14(18)11-8-13(15(19)21-4-2)17-12-6-5-9(16)7-10(11)12/h5-8,10H,3-4H2,1-2H3
IUPAC Name
Common NameDiethyl6-bromo-2,4-quinolinedicarboxylate
Canonical SMILES (Daylight)
CCOC(=O)C1=[N]=C2[C@H](C(=C1)C(=O)OCC)C=C(C=C2)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320276
ChemSpider ID911509
ChEMBL ID 1304140
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time12:08:41 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation