Molecule Type | heteromolecule |
Residue Name (RNME) | X0U4 |
Formula | C72H122O15S6 |
IUPAC InChI Key | YBCZSQMOSBYHRJ-XLBMWISVSA-N |
IUPAC InChI | InChI=1S/C72H122O15S6/c73-88(74,61-7-3-1-4-8-61)67-39-19-55(20-40-67)85-57-23-43-69(44-24-57)90(77,78)63-31-11-51(12-32-63)53-15-35-65(36-16-53)92(81,82)71-47-27-59(28-48-71)87-60-29-49-72(50-30-60)93(83,84)66-37-17-54(18-38-66)52-13-33-64(34-14-52)91(79,80)70-45-25-58(26-46-70)86-56-21-41-68(42-22-56)89(75,76)62-9-5-2-6-10-62/h51-72H,1-50H2/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,63+,64+,65+,66+,67-,68-,69-,70+,71+,72- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=S(=O)([C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@@H](CC1)O[C@@H]1CC[C@H](CC1)S(=O)(=O)C1CCCCC1)[C@@H]1CC[C@H](CC1)O[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)S(=O)(=O)[C@@H]1CC[C@H](CC1)O[C@@H]1CC[C@H](CC1)S(=O)(=O)C1CCCCC1 |
Number of atoms | 215 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342057 |
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 | 1:19:46 (hh:mm:ss) |
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