| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7JVY |
| Formula | C66O8 |
| IUPAC InChI Key | ZZDZCKZGPIFXHK-QQLQHRBESA-N |
| IUPAC InChI | InChI=1S/C66H60O8/c67-57(68)65(58(69)70)61-50-39-29-19-9-3-1-2-7-13(9)23(29)33-25-15(7)16-8(2)14-10-4(1)6-5(3)11-17-18-12(6)22-20(10)30-24(14)34-26(16)36-35(25)45(43(33)50)54-55-46(36)44(34)51-40(30)42-32(22)28(18)38-37-27(17)31(21(11)19)41(39)52(61)47(37)49-48(38)53(42)62(51)64(55,56(49)63(54,61)65)66(62,59(71)72)60(73)74/h1-56H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t1-,2+,3+,4-,5+,6-,7+,8-,9-,10+,11+,12-,13+,14-,15-,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-,61-,62+,63+,64- |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)C1(C(=O)O)[C-]23[C-]41[C@H]1[C@H]5[C@H]6[C@@H]4[C@H]4[C@H]7[C@@H]3[C@@]38[C@H]9[C@@H]2[C@H]2[C@@H]1[C@@H]1[C@@H]%10[C@H]2[C@@H]2[C@H]9[C@@H]9[C@@H]%11[C@@]3(C8(C(=O)O)C(=O)O)[C@@H]3[C@H]7[C@@H]7[C@H]4[C@@H]4[C@H]6[C@@H]6[C@@H]8[C@H]5[C@H]1[C@H]1[C@@H]8[C@H]5[C@H]8[C@@H]6[C@@H]4[C@H]4[C@@H]7[C@H]6[C@@H]3[C@@H]%11[C@H]3[C@H]7[C@@H]9[C@@H]2[C@H]2[C@@H]%10[C@@H]1[C@@H]1[C@H]2[C@H]7[C@@H]2[C@H]3[C@H]6[C@H]4[C@H]8[C@@H]2[C@H]51 |
| Number of atoms | 74 |
| Net Charge | -4 |
| Forcefield | multiple |
| Molecule ID | 335375 |
| 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 | 1:24:43 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
