(4aR,8aR)-4-(4-Methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-1-one | C15H17NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CVKL
FormulaC15H17NO2
IUPAC InChI Key
QNBVEHSARSTNSS-CHWSQXEVSA-N
IUPAC InChI
InChI=1S/C15H17NO2/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(17)18-16-14/h6-9,12-13H,2-5H2,1H3/t12-,13-/m1/s1
IUPAC Name
(4aR,8aR)-4-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-2,3-benzoxazin-1-one
Common Name(4aR,8aR)-4-(4-Methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-2,3-benzoxazin-1-one
Canonical SMILES (Daylight)
O=C1ON=C([C@H]2[C@H]1CCCC2)c1ccc(cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335262
ChemSpider ID344081
ChEMBL ID 1968324
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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, 8:36:43 (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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation