N-[2-(2-Methylphenyl)-1,3-benzoxazol-6-yl]acetamide | C16H14N2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QGJI
FormulaC16H14N2O2
IUPAC InChI Key
UQKDRAQFHIBCDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15N2O2/c1-10-5-3-4-6-13(10)16-18-14-8-7-12(17-11(2)19)9-15(14)20-16/h3-9,12H,1-2H3,(H,17,19)
IUPAC Name
N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide
Common NameN-[2-(2-Methylphenyl)-1,3-benzoxazol-6-yl]acetamide
Canonical SMILES (Daylight)
CC(=O)NC1=CC=[C]2=[N]=C(OC2=C1)c1ccccc1C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298780
ChemSpider ID4962390
ChEMBL ID 3311006
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, 15:46:11 (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