Molecule Type | heteromolecule |
Residue Name (RNME) | ZREO |
Formula | C42H68O13 |
IUPAC InChI Key | MEGZWYPZWAEPFB-JEXZRYDZSA-N |
IUPAC InChI | InChI=1S/C42H68O13/c1-20(2)21-10-15-42(37(51)55-36-34(50)32(48)30(46)24(19-44)53-36)17-16-40(6)22(28(21)42)8-9-26-39(5)13-12-27(38(3,4)25(39)11-14-41(26,40)7)54-35-33(49)31(47)29(45)23(18-43)52-35/h21-36,43-50H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 123 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249913 |
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 | 0:04:07 (hh:mm:ss) |
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