C19H15ClN3O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NI0Q
FormulaC19H15ClN3O4
IUPAC InChI Key
OOAQLSFSKPKDLW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16ClN3O4/c20-12-7-11(13-9-17(24)21-14(13)8-12)10-23-16-4-2-1-3-15(16)22(19(23)27)6-5-18(25)26/h1-4,7-8H,5-6,9-10H2,(H,21,24)(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCn1c(=O)n(c2c1cccc2)Cc1cc(Cl)cc2c1CC(=O)N2
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1748941
ChEMBL ID 2381487
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 Time4:18:00 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation