| Molecule Type | heteromolecule |
| Residue Name (RNME) | 5ZPY |
| Formula | C77H30O10 |
| IUPAC InChI Key | YNALIIMFCNJHAF-CEDWIYPFSA-N |
| IUPAC InChI | InChI=1S/C77H88O10/c1-80-3-5-82-7-9-84-11-13-86-73(78)77(74(79)87-14-12-85-10-8-83-6-4-81-2)75-69-61-53-43-33-25-17-15-16-19-23-21(17)29-37-31(23)41-35-27(19)28-20(16)24-22-18(15)26(25)34-40-30(22)38-32(24)42-36(28)46-45(35)55-49(41)59-51(37)57(47(53)39(29)33)65(69)67(59)71-63(55)64-56(46)50(42)60-52(38)58-48(40)54(44(34)43)62(61)70(75)66(58)68(60)72(64)76(71,75)77/h15-72H,3-14H2,1-2H3/t15-,16+,17-,18+,19+,20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52-,53-,54+,55+,56-,57-,58+,59+,60-,61+,62-,63-,64+,65-,66+,67+,68-,69-,70+,71+,72-,75-,76+ |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COCCOCCOCCOC(=O)C1(C(=O)OCCOCCOCCOC)[C@]23[C@@]41[C@H]1[C@H]5[C@H]6[C@@H]3[C@H]3[C@H]7[C@@H]2[C@H]2[C@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@H]9[C@@H]5[C@H]5[C@@H]6[C@H]6[C@@H]3[C@H]3[C@H]%10[C@@H]7[C@H]7[C@@H]2[C@H]2[C@@H]8[C@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@@H]9[C@H]9[C@@H]5[C@H]5[C@@H]6[C@@H]3[C@H]3[C@H]6[C@@H]%10[C@@H]7[C@H]7[C@@H]2[C@H]2[C@@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@@H]9[C@@H]5[C@@H]3[C@H]3[C@@H]6[C@@H]7[C@@H]2[C@@H]4[C@@H]13 |
| Number of atoms | 117 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 335737 |
| 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 | 0:10:22 (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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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
