Molecule Type | heteromolecule |
Residue Name (RNME) | CVKL |
Formula | C15H17NO2 |
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 atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335262 |
ChemSpider ID | 344081 |
ChEMBL ID | 1968324 |
Visibility | Public |
Molecule Tags |
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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 |
Current Processing State | Completed |
Total Processing Time | 1 day, 8:36:43 (hh:mm:ss) |
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