(4-Chloro-3-nitrophenyl)(3,4-dihydro-1(2H)-quinolinyl)methanone | C16H13ClN2O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TM0Q
FormulaC16H13ClN2O3
IUPAC InChI Key
VRUKRPGVZMRSGZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13ClN2O3/c17-13-8-7-12(10-15(13)19(21)22)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2
IUPAC Name
(4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
Common Name(4-Chloro-3-nitrophenyl)(3,4-dihydro-1(2H)-quinolinyl)methanone
Canonical SMILES (Daylight)
c1c(Cl)c(cc(c1)C(=O)N1CCCc2c1cccc2)N(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320320
ChemSpider ID620331
ChEMBL ID 1305603
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 Time12:24:48 (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