| Molecule Type | heteromolecule |
| Residue Name (RNME) | VCVB |
| Formula | C66O8 |
| IUPAC InChI Key | CWRQUBZFWGGZAH-WKHLONOFSA-N |
| IUPAC InChI | InChI=1S/C66H60O8/c67-57(68)65(58(69)70)61-49-33-17-1-2-18-9(17)10-19-5-6-20(10)36-34(18)50-42-26(2)14-13-25(1)41(49)43-27(13)3-4-22-11-12-23-7-8-24(12)40-39(22)54(44(42)28(4)14)64-56(40)48-32(8)16(30(6)47(48)53(36)62(50,64)66(64,59(71)72)60(73)74)15-29(5)45(51(61)35(19)33)46(31(7)15)55-38(23)37(21(3)11)52(43)63(55,61)65/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]2[C@@H]2[C@@H]8[C@H]3[C@@H]3[C@H]1[C@H]1[C@H]9[C@@H]3[C@H]3[C@@H]8[C@H]8[C@H]%10[C@@H]2[C@H]2[C@@H]7[C@H]7[C@@H]4[C@H]4[C@@H]6[C@H]6[C@H]%11[C@@H]5[C@@H]1[C@@H]1[C@H]%11[C@@H]5[C@@H]%11[C@H]6[C@H]4[C@@H]4[C@H]7[C@@H]6[C@H]2[C@H]%10[C@@H]2[C@@H]7[C@H]8[C@H]3[C@@H]3[C@H]9[C@H]1[C@H]1[C@@H]3[C@@H]7[C@@]37[C@@H]2[C@@H]6[C@@H]4[C@@H]%11[C@]3([C@@H]51)C7(C(=O)O)C(=O)O |
| Number of atoms | 74 |
| Net Charge | -4 |
| Forcefield | multiple |
| Molecule ID | 335498 |
| 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 | 0:06:52 (hh:mm:ss) |
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