Molecule Type | heteromolecule |
Residue Name (RNME) | YCQ6 |
Formula | C42H80N2O17S2 |
IUPAC InChI Key | RXVLVQNOLQOKSM-SZAHLOSFSA-N |
IUPAC InChI | InChI=1S/C42H86N2O17S2/c1-33(56-25-27-60-37(48)41(6,7)31-39(2,3)35(46)58-23-21-43(10,11)19-15-29-62(50,51)52)17-14-18-34(45)57-26-28-61-38(49)42(8,9)32-40(4,5)36(47)59-24-22-44(12,13)20-16-30-63(53,54)55/h33-34,45,50-55H,14-32H2,1-13H3/t33-,34+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](CCC[C@@H](OCCOC(=O)C(CC(C(=O)OCC[N+](CCCS([O-])([O-])[O-])(C)C)(C)C)(C)C)O)OCCOC(=O)C(CC(C(=O)OCC[N+](CCCS([O-])([O-])[O-])(C)C)(C)C)(C)C |
Number of atoms | 143 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344829 |
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 | 0:30:01 (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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