Molecule Type | heteromolecule |
Residue Name (RNME) | JIUE |
Formula | C29H42O18 |
IUPAC InChI Key | NBUQJCMWOVFYIO-RGJFDMQWSA-N |
IUPAC InChI | InChI=1S/C29H42O18/c1-12(2)21(30)40-14(4)23(32)42-16(6)25(34)44-18(8)27(36)46-20(10)29(38)47-19(9)28(37)45-17(7)26(35)43-15(5)24(33)41-13(3)22(31)39-11/h12-20H,1-11H3/t13-,14+,15-,16-,17-,18-,19-,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@H](OC(=O)C(C)C)C)C)C)C)C)C)C)C |
Number of atoms | 89 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 20133 |
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 | 0:20:26 (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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