Molecule Type | heteromolecule |
Residue Name (RNME) | CJDL |
Formula | C24H30O25 |
IUPAC InChI Key | GOIKIOHGMNUNBL-SNEZEHMFSA-N |
IUPAC InChI | InChI=1S/C24H34O25/c25-1-2(26)13(17(34)35)47-22(7(1)31)45-11-4(28)9(33)24(49-15(11)19(38)39)46-12-5(29)8(32)23(48-16(12)20(40)41)44-10-3(27)6(30)21(42)43-14(10)18(36)37/h1-16,21-33,42H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t1-,2-,3+,4+,5+,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,21+,22+,23+,24+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]C(=O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@H]([C@H]2O)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)O)O |
Number of atoms | 79 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 358405 |
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 | 0:06:09 (hh:mm:ss) |
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