Molecule Type | heteromolecule |
Residue Name (RNME) | 5OSC |
Formula | C14H16N2O3 |
IUPAC InChI Key | OASASJFONJEUJL-OLUVUFQESA-N |
IUPAC InChI | InChI=1S/C14H16N2O3/c1-14-7-9(8-5-3-4-6-10(8)19-14)11(12(15)17)13(18)16(14)2/h3-6,9,11H,7H2,1-2H3,(H2,15,17)/t9-,11+,14-/m1/s1 |
IUPAC Name | |
Common Name | 9,10-Dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-12-carboxamide |
Canonical SMILES (Daylight) | NC(=O)[C@@H]1[C@@H]2C[C@@](N(C1=O)C)(C)Oc1c2cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335266 |
ChemSpider ID | 351022 |
ChEMBL ID | 1968390 |
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, 3:37:31 (hh:mm:ss) |
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