| Molecule Type | heteromolecule |
| Residue Name (RNME) | YWS1 |
| Formula | C32H44O9 |
| IUPAC InChI Key | YCXUCEXEMJPDRZ-UINOWCQESA-N |
| IUPAC InChI | InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40)/t15-,16+,19-,21-,22+,27-,30+,31+,32+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(C[C@@H](C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2C(=O)C[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C |
| Number of atoms | 85 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1801097 |
| 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 | 0:04:35 (hh:mm:ss) |
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