| Molecule Type | heteromolecule |
| Residue Name (RNME) | 1976 |
| Formula | C60H97N3O44 |
| IUPAC InChI Key | HJNQQRDUTFLOEB-RJULKEFWSA-N |
| IUPAC InChI | InChI=1S/C60H99N3O44/c1-58(13-70,14-71)55(88)92-17-60(3,18-93-56(89)59(2,15-72)16-73)57(90)91-12-19-4-63(62-61-19)5-20-41-27(74)34(81)48(94-20)102-42-21(6-64)96-50(36(83)29(42)76)104-44-23(8-66)98-52(38(85)31(44)78)106-46-25(10-68)100-54(40(87)33(46)80)107-47-26(11-69)99-53(39(86)32(47)79)105-45-24(9-67)97-51(37(84)30(45)77)103-43-22(7-65)95-49(101-41)35(82)28(43)75/h20-54,62,64-87H,4-18H2,1-3H3/t20-,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-,49-,50-,51-,52-,53-,54-/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(COC(=O)C(CO)(CO)C)(COC(=O)C(CO)(CO)C)C)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO |
| Number of atoms | 204 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2052188 |
| 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 | 0:20:20 (hh:mm:ss) |
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