| Molecule Type | heteromolecule |
| Residue Name (RNME) | TF7S |
| Formula | C17H28NO4 |
| IUPAC InChI Key | NBRYSMFFWIKMIG-CFVMTHIKSA-N |
| IUPAC InChI | InChI=1S/C17H28NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,19-21H,7-10,18H2,1-3H3/t12-,14+,15-/m0/s1 |
| IUPAC Name | tert-butyl-[(2S)-3-[[(6R,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]-2-hydroxypropyl]azanium |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1C[C@H](O)[C@@H](C2)O |
| Number of atoms | 50 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 577087 |
| Clinial Phase (ChEMBL) | 4 |
| 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 | 7 days, 19:55:27 (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.
