8-Quinolinyl(2-chlorophenyl)carbamate | C16H11ClN2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R1X6
FormulaC16H11ClN2O2
IUPAC InChI Key
AROHIRGIAIAFOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12ClN2O2/c17-12-7-1-2-8-13(12)19-16(20)21-14-9-3-5-11-6-4-10-18-15(11)14/h1-11H,(H,19,20)
IUPAC Name
quinolin-8-yl N-(2-chlorophenyl)carbamate
Common Name8-Quinolinyl(2-chlorophenyl)carbamate
Canonical SMILES (Daylight)
O=C(Oc1cccc2=CC=[CH]=[N]=c12)Nc1ccccc1Cl
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID202390
ChemSpider ID3390878
ChEMBL ID 351113
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use