| Molecule Type | heteromolecule |
| Residue Name (RNME) | EZ0H |
| Formula | C10H15N3O2S |
| IUPAC InChI Key | KONPDVHWKBZRCV-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H15N3O2S/c1-7(14)11-9-12-13(8(2)15)10(16-9)5-3-4-6-10/h3-6H2,1-2H3,(H,11,12,14) |
| IUPAC Name | N-(4-acetyl-1-thia-3,4-diazaspiro[4.4]non-2-en-2-yl)acetamide |
| Common Name | N-(1-Acetyl-4-thia-1,2-diazaspiro[4.4]non-2-en-3-yl)acetamide |
| Canonical SMILES (Daylight) | CC(=O)NC1=NN(C2(S1)CCCC2)C(=O)C |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 185145 |
| ChemSpider ID | 650503 |
| ChEMBL ID | 1372047 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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