| Molecule Type | heteromolecule |
| Residue Name (RNME) | QWCB |
| Formula | C36H50O66S12 |
| IUPAC InChI Key | AGMUCJKZFCBBCA-NWMPRFFKSA-N |
| IUPAC InChI | InChI=1S/C36H62O66S12/c37-1-3-16(92-104(52,53)54)6(39)28(94-106(58,59)60)18(86-3)8(41)20-30(96-108(64,65)66)13(46)32(98-110(70,71)72)22(88-20)10(43)24-34(100-112(76,77)78)15(48)36(102-114(82,83)84)26(90-24)11(44)25-35(101-113(79,80)81)14(47)33(99-111(73,74)75)23(89-25)9(42)21-31(97-109(67,68)69)12(45)29(95-107(61,62)63)19(87-21)7(40)17-27(93-105(55,56)57)5(38)4(2-85-17)91-103(49,50)51/h3-48H,1-2H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)/t3-,4+,5+,6-,7+,8-,9+,10-,11+,12+,13-,14+,15-,16+,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@@H]1O[C@H]([C@@H]([C@@H]2O[C@H]([C@@H]([C@@H]3O[C@H]([C@@H]([C@@H]4O[C@@H]([C@H]([C@H]([C@@H]4OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])[C@@H]([C@@H]4O[C@@H]([C@H]([C@H]([C@@H]4O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O)[C@@H]([C@@H]4OC[C@H]([C@H]([C@@H]4OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)O)O)O)[C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)[C@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)O)[C@H]([C@H]([C@@H]1O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O |
| Number of atoms | 164 |
| Net Charge | -12 |
| Forcefield | multiple |
| Molecule ID | 364082 |
| 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 | 1:16:10 (hh:mm:ss) |
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