Molecule Type | sugar |
Residue Name (RNME) | JT6P |
Formula | C52H90O35 |
IUPAC InChI Key | FXONYIGUFSXUOV-WTQQGQMYSA-N |
IUPAC InChI | InChI=1S/C52H90O35/c1-64-11-18-36-25(53)29(57)47(74-18)82-40-22(15-68-5)78-51(43(71-8)33(40)61)86-38-20(13-66-3)76-49(31(59)27(38)55)84-42-24(17-70-7)80-52(45(73-10)35(42)63)87-39-21(14-67-4)77-48(32(60)28(39)56)83-41-23(16-69-6)79-50(44(72-9)34(41)62)85-37-19(12-65-2)75-46(81-36)30(58)26(37)54/h18-63H,11-17H2,1-10H3/t18-,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-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)COC)[C@H](OC)[C@H]4O)COC)[C@H](O)[C@H]3O)COC |
Number of atoms | 177 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 849317 |
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 | 0:44:49 (hh:mm:ss) |
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