C18H17ClN4O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DMUU
FormulaC18H17ClN4O3
IUPAC InChI Key
HTXFBUAGILGVFA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN4O3/c19-13-7-5-12(6-8-13)9-20-16(24)10-21-18(26)23-11-17(25)22-14-3-1-2-4-15(14)23/h1-8H,9-11H2,(H,20,24)(H,21,26)(H,22,25)
IUPAC Name
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(NCc1ccc(cc1)Cl)CNC(=O)N1CC(=O)Nc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734318
ChEMBL ID 1702961
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 Time2:10:18 (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