Molecule Type | heteromolecule |
Residue Name (RNME) | 8EW6 |
Formula | C36H50O37 |
IUPAC InChI Key | SAJWPTZTWGBOFP-SCJGPTBOSA-N |
IUPAC InChI | InChI=1S/C36H50O37/c37-1-2(38)19(25(50)51)69-32(9(1)45)65-15-4(40)11(47)34(71-21(15)27(54)55)67-17-6(42)13(49)36(73-23(17)29(58)59)68-18-7(43)12(48)35(72-24(18)30(60)61)66-16-5(41)10(46)33(70-22(16)28(56)57)64-14-3(39)8(44)31(62)63-20(14)26(52)53/h1-24,31-49,62H,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t1-,2-,3+,4+,5+,6+,7+,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+,23+,24-,31+,32+,33+,34+,35+,36+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)C(=O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O |
Number of atoms | 123 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363474 |
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 | 0:18:10 (hh:mm:ss) |
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