Molecule Type | heteromolecule |
Residue Name (RNME) | AX9K |
Formula | C36H72O12S12 |
IUPAC InChI Key | LYUPUVNCEXNFDK-NJSGLDBRSA-N |
IUPAC InChI | InChI=1S/C36H72O12S12/c37-25(14-50-2-1-49)26(38)15-51-3-4-52-16-27(39)28(40)17-53-5-6-54-18-29(41)30(42)19-55-7-8-56-20-31(43)32(44)21-57-9-10-58-22-33(45)34(46)23-59-11-12-60-24-35(47)36-13-48-36/h25-47,49H,1-24H2/t25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]([C@H](CSCCSC[C@H]([C@H](CSCCSC[C@H]([C@H](CSCCS)O)O)O)O)O)CSCCSC[C@@H]([C@@H](CSCCSC[C@@H]([C@@H](CSCCSC[C@@H]([C@H]1CO1)O)O)O)O)O |
Number of atoms | 132 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569260 |
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 | 0:15:08 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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