| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8C5E |
| Formula | C92H148N14O35 |
| IUPAC InChI Key | DTSLFYPCNYKCSN-IASOWKRTSA-N |
| IUPAC InChI | InChI=1S/C92H148N14O35/c1-2-51-65(79(107)121-36-22-93)66(80(108)122-37-23-94)53(135-51)10-11-55-69(83(111)125-40-26-97)70(84(112)126-41-27-98)57(137-55)14-15-59-73(87(115)129-44-30-101)74(88(116)130-45-31-102)61(139-59)18-19-63-77(91(119)133-48-34-105)78(92(120)134-49-35-106)64(141-63)21-20-62-76(90(118)132-47-33-104)75(89(117)131-46-32-103)60(140-62)17-16-58-72(86(114)128-43-29-100)71(85(113)127-42-28-99)56(138-58)13-12-54-68(82(110)124-39-25-96)67(81(109)123-38-24-95)52(136-54)9-8-50-6-4-3-5-7-50/h2-21,51-78H,1,22-49H2,93-106H3/b9-8-,11-10-,13-12-,15-14-,17-16+,19-18-,21-20+/t51-,52+,53+,54-,55-,56+,57+,58-,59-,60+,61+,62-,63-,64+,65-,66+,67+,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,78+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | [NH3]CCOC(=O)[C@@H]1[C@@H](/C=C\[C@@H]2O[C@@H]([C@H]([C@H]2C(=O)OCC[NH3])C(=O)OCC[NH3])/C=C\[C@@H]2O[C@@H]([C@H]([C@H]2C(=O)OCC[NH3])C(=O)OCC[NH3])/C=C\[C@@H]2O[C@@H]([C@H]([C@H]2C(=O)OCC[NH3])C(=O)OCC[NH3])C=C)O[C@H]([C@@H]1C(=O)OCC[NH3])/C=C/[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3])C(=O)OCC[NH3])/C=C/[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3])C(=O)OCC[NH3])/C=C\[C@H]1O[C@H]([C@@H]([C@@H]1C(=O)OCC[NH3])C(=O)OCC[NH3])/C=C\c1ccccc1 |
| Number of atoms | 289 |
| Net Charge | 14 |
| Forcefield | multiple |
| Molecule ID | 299036 |
| 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 | 9:42:39 (hh:mm:ss) |
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