| Molecule Type | heteromolecule |
| Residue Name (RNME) | XHBD |
| Formula | C32H58N8O9 |
| IUPAC InChI Key | LSONHFGRWOZKOJ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C32H59N8O9/c1-25(2,33)17(41)34-26(3,4)18(42)35-27(5,6)19(43)36-28(7,8)20(44)37-29(9,10)21(45)38-30(11,12)22(46)39-31(13,14)23(47)40-32(15,16)24(48)49/h1-16,33H3,(H,34,41)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,48,49) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3])(C)C)(C)C)(C)C)(C)C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)O)(C)C)(C)C)(C)C |
| Number of atoms | 107 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 23725 |
| 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 | 5:06:23 (hh:mm:ss) |
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