C18H17N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L6OZ
FormulaC18H17N3O2
IUPAC InChI Key
MRDMMDBPKKZRCW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N3O2/c1-3-21-11-15(18(23)19-2)17(22)14-5-4-13(10-16(14)21)12-6-8-20-9-7-12/h4-11H,3H2,1-2H3,(H,19,23)
IUPAC Name
1-ethyl-N-methyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxamide
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1cn(CC)c2c(c1=O)ccc(c2)C1=CC=[N]=[CH]=C1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164138
ChEMBL ID 40300
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 Time2:28:22 (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