Molecule Type | sugar |
Residue Name (RNME) | QDOU |
Formula | C36H62O29 |
IUPAC InChI Key | QDZGZMHHKCBJHS-IBDRWXQNSA-N |
IUPAC InChI | InChI=1S/C36H62O29/c37-3-9-1-2-10(43)32(55-9)61-27-12(5-39)57-34(22(50)17(27)45)63-29-14(7-41)59-36(24(52)19(29)47)65-30-15(8-42)60-35(25(53)20(30)48)64-28-13(6-40)58-33(23(51)18(28)46)62-26-11(4-38)56-31(54)21(49)16(26)44/h9-54H,1-8H2/t9-,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]1CC[C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O |
Number of atoms | 127 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 543157 |
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 | 0:14:07 (hh:mm:ss) |
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