Molecule Type | heteromolecule |
Residue Name (RNME) | GBAI |
Formula | C34H42O10 |
IUPAC InChI Key | ZEIYMNAKPIZFOB-MYZIRJGNSA-N |
IUPAC InChI | InChI=1S/C34H42O10/c1-19-23-11-9-21(7-5-15-33(3)29(43-33)27(23)41-31(19)37)17-39-25(35)13-14-26(36)40-18-22-8-6-16-34(4)30(44-34)28-24(12-10-22)20(2)32(38)42-28/h7-8,23-24,27-30H,1-2,5-6,9-18H2,3-4H3/b21-7+,22-8+/t23-,24-,27-,28-,29-,30-,33+,34+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(OC/C/1=C/CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)CCC(=O)OC/C/1=C/CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 870527 |
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 | 0:06:06 (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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