Molecule Type | heteromolecule |
Residue Name (RNME) | ARBO |
Formula | C46H77NO17 |
IUPAC InChI Key | WBPYTXDJUQJLPQ-COAIWJCTSA-N |
IUPAC InChI | InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C |
Number of atoms | 141 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1633497 |
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 | 0:07:33 (hh:mm:ss) |
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