| Molecule Type | heteromolecule |
| Residue Name (RNME) | QXH2 |
| Formula | C96H162O81 |
| IUPAC InChI Key | HNCXNMMGWQLEQH-LCZZNWGISA-N |
| IUPAC InChI | InChI=1S/C96H162O81/c97-1-17-33(113)34(114)51(131)82(148-17)164-67-19(3-99)150-84(53(133)36(67)116)166-69-21(5-101)152-86(55(135)38(69)118)168-71-23(7-103)154-88(57(137)40(71)120)170-73-25(9-105)156-90(59(139)42(73)122)172-75-27(11-107)158-92(61(141)44(75)124)174-77-29(13-109)160-94(63(143)46(77)126)176-79-31(15-111)162-96(65(145)48(79)128)177-80-32(16-112)161-95(64(144)49(80)129)175-78-30(14-110)159-93(62(142)47(78)127)173-76-28(12-108)157-91(60(140)45(76)125)171-74-26(10-106)155-89(58(138)43(74)123)169-72-24(8-104)153-87(56(136)41(72)121)167-70-22(6-102)151-85(54(134)39(70)119)165-68-20(4-100)149-83(52(132)37(68)117)163-66-18(2-98)147-81(146)50(130)35(66)115/h17-146H,1-16H2/t17-,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-,49-,50-,51-,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-,79-,80-,81-,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[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)O[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)O[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)O[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)O)O)O |
| Number of atoms | 339 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 609793 |
| 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 | 10:16:48 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
