Molecule Type | heteromolecule |
Residue Name (RNME) | 51EE |
Formula | C32H54N4O8 |
IUPAC InChI Key | IHJZHPASLXIQOS-SOVVKEIZSA-N |
IUPAC InChI | InChI=1S/C32H54N4O8/c37-15-9-11-1-5-33-23(11)19(27(15)39)17-13-3-7-35-25(13)20(31(43)29(17)41)18-14-4-8-36-26(14)22(32(44)30(18)42)21-24-12(2-6-34-24)10-16(38)28(21)40/h11-44H,1-10H2/t11-,12+,13+,14-,15+,16+,17+,18+,19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30-,31+,32+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@H](O)[C@@H]([C@H]2[C@@H]([C@H]1[C@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]3[C@@H]1CCN3)[C@@H]1[C@@H](O)[C@@H](O)C[C@H]3[C@@H]1NCC3)NCC2)[C@H]1[C@H](O)[C@@H](O)C[C@@H]2[C@H]1NCC2 |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1657184 |
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 | 0:04:37 (hh:mm:ss) |
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