Molecule Type | heteromolecule |
Residue Name (RNME) | EWQA |
Formula | C60H120O18S12 |
IUPAC InChI Key | QJMMAIJJKAFBKS-YSRKVHSPSA-N |
IUPAC InChI | InChI=1S/C60H120O18S12/c1-37(79)38(2)80-26-49(61)13-72-14-50(62)27-81-39(3)40(4)82-28-51(63)15-73-16-52(64)29-83-41(5)42(6)84-30-53(65)17-74-18-54(66)31-85-43(7)44(8)86-32-55(67)19-75-20-56(68)33-87-45(9)46(10)88-34-57(69)21-76-22-58(70)35-89-47(11)48(12)90-36-59(71)23-77-24-60-25-78-60/h37-71,79H,13-36H2,1-12H3/t37-,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,55+,56+,57-,58-,59-,60+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H](CS[C@H]([C@H](SC[C@H](COC[C@@H](CS[C@@H]([C@@H](SC[C@@H](COC[C@H](CS[C@H]([C@H](SC[C@@H](COC[C@H]1CO1)O)C)C)O)O)C)C)O)O)C)C)COC[C@H](CS[C@H]([C@H](SC[C@H](COC[C@@H](CS[C@@H]([C@@H](SC[C@@H](COC[C@H](CS[C@H]([C@H](S)C)C)O)O)C)C)O)O)C)C)O |
Number of atoms | 210 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568935 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 1:33:11 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted