3-(4-Ethoxy-benzyl)-3H-benzooxazol-2-one | C16H15NO3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D8WL
FormulaC16H15NO3
IUPAC InChI Key
IELSAMNEQDZXGT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c1-2-19-13-9-7-12(8-10-13)11-17-14-5-3-4-6-15(14)20-16(17)18/h3-10H,2,11H2,1H3
IUPAC Name
3-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one
Common Name3-(4-Ethoxy-benzyl)-3H-benzooxazol-2-one
Canonical SMILES (Daylight)
CCOc1ccc(cc1)Cn1c(=O)oc2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323556
ChemSpider ID2261728
ChEMBL ID 1412913
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 Time1 day, 5:24:15 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation