| Molecule Type | heteromolecule |
| Residue Name (RNME) | S3WR |
| Formula | C78H158N3O34Si12 |
| IUPAC InChI Key | DQSVCEFALXQFMX-QFZDKFTESA-N |
| IUPAC InChI | InChI=1S/C78H161N3O34Si12/c1-43(82)79-49-56(53(107-119(13,14)15)46(96-73(49)92)40-93-116(4,5)6)99-77-68(114-126(34,35)36)63(111-123(25,26)27)61(65(105-77)71(88)89)103-75-51(81-45(3)84)58(55(109-121(19,20)21)48(98-75)42-95-118(10,11)12)101-78-69(115-127(37,38)39)64(112-124(28,29)30)62(66(106-78)72(90)91)104-74-50(80-44(2)83)57(54(108-120(16,17)18)47(97-74)41-94-117(7,8)9)100-76-67(113-125(31,32)33)59(110-122(22,23)24)52(85)60(102-76)70(86)87/h46-69,73-78,85,92H,40-42H2,1-39H3,(H,79,82)(H,80,83)(H,81,84)(H,86,87)(H,88,89)(H,90,91)/t46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,73-,74-,75-,76+,77+,78+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[Si](OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@@H]2O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]2[C@@H](NC(=O)C)[C@H]([OH-])O[C@@H]([C@@H]2O[Si](C)(C)C)CO[Si](C)(C)C)C(=O)[O-])[C@@H]([C@@H]([C@H]1O[Si](C)(C)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1O[C@H](CO[Si](C)(C)C)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)[O-])[C@@H]([C@H]([C@H]1O[Si](C)(C)C)O[Si](C)(C)C)O)O[Si](C)(C)C)NC(=O)C)(C)C |
| Number of atoms | 285 |
| Net Charge | -3 |
| Forcefield | multiple |
| Molecule ID | 73733 |
| 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 | 3:36:47 (hh:mm:ss) |
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