| Molecule Type | heteromolecule |
| Residue Name (RNME) | AEPN |
| Formula | C11H11NO5S |
| IUPAC InChI Key | KNAWULHKVRITGT-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C11H11NO5S/c13-10(14)6-3-7-12-11(15)8-4-1-2-5-9(8)18(12,16)17/h1-2,4-5H,3,6-7H2,(H,13,14) |
| IUPAC Name | 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid |
| Common Name | 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)butanoicacid |
| Canonical SMILES (Daylight) | OC(=O)CCCN1C(=O)c2c(S1(=O)=O)cccc2 |
| Number of atoms | 29 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 141076 |
| ChemSpider ID | 4975452 |
| ChEMBL ID | 84250 |
| 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 | 5 days, 18:14:58 (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.
