| Molecule Type | heteromolecule |
| Residue Name (RNME) | OME5 |
| Formula | C50H81N3O38 |
| IUPAC InChI Key | QYGTVNNWBAJTTD-IHHCOHTPSA-N |
| IUPAC InChI | InChI=1S/C50H83N3O38/c1-50(11-60,12-61)49(76)77-10-13-2-53(52-51-13)3-14-35-21(62)28(69)42(78-14)86-36-15(4-54)80-44(30(71)23(36)64)88-38-17(6-56)82-46(32(73)25(38)66)90-40-19(8-58)84-48(34(75)27(40)68)91-41-20(9-59)83-47(33(74)26(41)67)89-39-18(7-57)81-45(31(72)24(39)65)87-37-16(5-55)79-43(85-35)29(70)22(37)63/h14-48,52,54-75H,2-12H2,1H3/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CN1NN=C(C1)COC(=O)C(CO)(CO)C)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO |
| Number of atoms | 172 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2052192 |
| 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 (ωB97X/6-31G*) | DFT (ωB97X/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 | 0:05:13 (hh:mm:ss) |
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