Molecule Type | heteromolecule |
Residue Name (RNME) | WNC1 |
Formula | C13H13NO2 |
IUPAC InChI Key | PXAWMDJHLRWUEM-NEPJUHHUSA-N |
IUPAC InChI | InChI=1S/C13H13NO2/c15-13(8-10-4-2-1-3-5-10)14-11-6-7-12(9-11)16-14/h1-7,11-12H,8-9H2/t11-,12+/m1/s1 |
IUPAC Name | |
Common Name | 1-[(1R,4S)-2-Oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl]-2-phenylethanone |
Canonical SMILES (Daylight) | O=C(N1O[C@@H]2C[C@H]1C=C2)Cc1ccccc1 |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151308 |
ChemSpider ID | 34513484 |
ChEMBL ID | 1916790 |
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 | 13:42:47 (hh:mm:ss) |
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