Molecule Type | heteromolecule |
Residue Name (RNME) | HI9S |
Formula | C68H86F2O4S9 |
IUPAC InChI Key | JVFKVRYZTAEYJW-LYINUXIMSA-N |
IUPAC InChI | InChI=1S/C68H86F2O4S9/c1-7-13-17-19-21-23-25-27-34-73-65(71)47-37-55(76-44-47)53-31-32-54(79-53)62-50(66(72)74-35-28-26-24-22-20-18-14-8-2)39-57(80-62)56-38-49-61(59-41-52(70)68(83-59)78-43-46(12-6)30-16-10-4)63-48(33-36-75-63)60(64(49)81-56)58-40-51(69)67(82-58)77-42-45(11-5)29-15-9-3/h31-33,36-41,44-46H,7-30,34-35,42-43H2,1-6H3/t45-,46+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCOC(=O)c1csc(c1)c1ccc(s1)c1sc(cc1C(=O)OCCCCCCCCCC)c1cc2c(s1)c(c1sc(c(c1)F)SC[C@@H](CCCC)CC)c1c(c2c2sc(c(c2)F)SC[C@H](CCCC)CC)scc1 |
Number of atoms | 169 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358522 |
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 | 0:56:11 (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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