C18H16ClN3O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)95Z7
FormulaC18H16ClN3O4
IUPAC InChI Key
USKROHUBRILDGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16ClN3O4/c1-2-25-15-6-4-3-5-14(15)20-16(23)11-22-17(21-26-18(22)24)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H,20,23)
IUPAC Name
2-[3-(4-chlorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-N-(2-ethoxyphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1NC(=O)Cn1c(=O)onc1c1ccc(cc1)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575474
ChEMBL ID 1375028
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 Time2:56:28 (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