| Molecule Type | heteromolecule |
| Residue Name (RNME) | 0XT6 |
| Formula | C22H20O4 |
| IUPAC InChI Key | IZJKURQANMAIBN-BGYRXZFFSA-N |
| IUPAC InChI | InChI=1S/C22H20O4/c1-25-21(23)19-17(15-9-5-3-6-10-15)13-14-18(20(19)22(24)26-2)16-11-7-4-8-12-16/h3-14,19-20H,1-2H3/t19-,20+ |
| IUPAC Name | dimethyl (1R,2S)-3,6-di(phenyl)cyclohexa-3,5-diene-1,2-dicarboxylate |
| Common Name | Dimethyl(1R,2S)-3,6-diphenyl-3,5-cyclohexadiene-1,2-dicarboxylate |
| Canonical SMILES (Daylight) | COC(=O)[C@@H]1[C@H](C(=O)OC)C(=CC=C1c1ccccc1)c1ccccc1 |
| Number of atoms | 46 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 27313 |
| ChemSpider ID | 8840752 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 | |||||
| Current Processing State | Completed |
| Total Processing Time | 6 days, 16:23:13 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
