Molecule Type | heteromolecule |
Residue Name (RNME) | J699 |
Formula | C37H64O18 |
IUPAC InChI Key | LMQUQTKFLFZHCT-GKGREGKTSA-N |
IUPAC InChI | InChI=1S/C37H64O18/c1-33(2,41-13)54-28-26-24(50-37(9,10)52-26)20(46-31(28)40-12)16-43-30-21(38)25-22(48-35(5,6)51-25)19(45-30)17-44-32-29(55-34(3,4)42-14)27-23(18(47-32)15-39-11)49-36(7,8)53-27/h18-32,38H,15-17H2,1-14H3/t18-,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC[C@H]1O[C@H](OC[C@@H]2O[C@@H](OC[C@H]3O[C@H](OC)[C@@H]([C@@H]4[C@@H]3OC(O4)(C)C)OC(OC)(C)C)[C@H]([C@H]3[C@H]2OC(O3)(C)C)O)[C@@H]([C@@H]2[C@@H]1OC(O2)(C)C)OC(OC)(C)C |
Number of atoms | 119 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 606879 |
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 | 0:08:05 (hh:mm:ss) |
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