Molecule Type | heteromolecule |
Residue Name (RNME) | IOS9 |
Formula | C55H48O8 |
IUPAC InChI Key | OBGAJJXULZWXQL-HMLPBOTPSA-N |
IUPAC InChI | InChI=1S/C55H96O8/c56-48-25-3-1-11-34(48)27-36-13-5-15-38(50(36)58)29-40-17-7-19-42(52(40)60)31-44-21-9-23-46(54(44)62)33-47-24-10-22-45(55(47)63)32-43-20-8-18-41(53(43)61)30-39-16-6-14-37(51(39)59)28-35-12-2-4-26-49(35)57/h34-63H,1-33H2/t34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49-,50+,51-,52+,53-,54+,55- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@H](CCC[C@H]1C[C@H]1CCC[C@H]([C@@H]1O)C[C@H]1CCC[C@H]([C@@H]1O)C[C@H]1CCCC[C@@H]1O)C[C@@H]1CCC[C@@H]([C@H]1O)C[C@@H]1CCC[C@@H]([C@H]1O)C[C@@H]1CCC[C@@H]([C@H]1O)C[C@@H]1CCCC[C@H]1O |
Number of atoms | 111 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 609265 |
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 | 0:17:57 (hh:mm:ss) |
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