| Molecule Type | heteromolecule |
| Residue Name (RNME) | J0QV |
| Formula | C60H12O12 |
| IUPAC InChI Key | VBPBZXOXYWLIHE-RBSGEOSASA-N |
| IUPAC InChI | InChI=1S/C60H54O12/c61-49-13-1-7-19(49)37-45-34-28-11-5-16-4-10-22(52(16,34)64)39-43-31(25(7)55(39,45)67)50(62)14(1)2-8-20(50)38-46-35(29(10)59(38,43)71)54(66)17(4)6-12-24(54)42-47-33(27(8)58(42,46)70)51(63)15(2)3(13)9-21(51)40-48-36(30(12)60(40,47)72)53(65,18(5)6)23(11)41-44(56(28,37)68)32(49)26(9)57(41,48)69/h1-3,7-15,19-48,61-72H/t1-,2-,3+,7+,8+,9+,10-,11-,12-,13+,14-,15-,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-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]1[C@@H]1[C@@H]6[C@@]7([C@H]5[C@@H]5[C@@]8([C@H]4[C@@H]4[C@@H]9[C@H]3[C@@H]3[C@@H]%10[C@H]2[C@@H]2[C@@]1(O)[C@@H]1[C@H]6[C@@]6([C@@H]%11[C@H]7[C@H]5[C@@]5([C@@H]7[C@H]8[C@H]4[C@@H]4[C@@H]8[C@]9([C@H]3[C@@H]3[C@@H]9[C@]%10([C@H]2[C@@H]2[C@H]1c1c6c6[C@H]%11[C@H]5[C@@H]5[C@H]7[C@]4([C@@H]4[C@H]8[C@]3([C@@H]3[C@H]9[C@@]2(O)c1c1[C@@H]3[C@@H]4[C@@]5(c61)O)O)O)O)O)O)O)O)O |
| Number of atoms | 84 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 235213 |
| 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 | 0:03:30 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
