| Molecule Type | heteromolecule |
| Residue Name (RNME) | Q83E |
| Formula | C85H152N3O31 |
| IUPAC InChI Key | DNTMKRMLBIILDU-PKUJLVCUSA-N |
| IUPAC InChI | InChI=1S/C85H153N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-64(99)88-56(57(96)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2)53-110-81-73(106)71(104)76(62(51-92)113-81)116-83-74(107)79(119-85(84(108)109)47-58(97)65(86-54(3)94)78(118-85)67(100)59(98)48-89)77(63(52-93)114-83)117-80-66(87-55(4)95)69(102)75(61(50-91)112-80)115-82-72(105)70(103)68(101)60(49-90)111-82/h19,21,43,45,56-63,65-83,89-93,96-98,100-107H,5-18,20,22-42,44,46-53H2,1-4H3,(H,86,94)(H,87,95)(H,88,99)(H,108,109)/b21-19-,45-43+/t56-,57+,58-,59+,60+,61+,62+,63+,65+,66+,67+,68-,69+,70-,71+,72+,73+,74+,75-,76+,77-,78+,79+,80-,81+,82-,83-,85-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O |
| Number of atoms | 271 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 598141 |
| 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 | 3:20:14 (hh:mm:ss) |
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