| Molecule Type | heteromolecule |
| Residue Name (RNME) | HO86 |
| Formula | C47H51O30 |
| IUPAC InChI Key | ACDWGYLZWFOMTJ-QRFYDWOCSA-N |
| IUPAC InChI | InChI=1S/C47H66O30/c1-3-19(34(50)51)5-21(36(54)55)7-23(38(58)59)9-25(40(62)63)11-27(42(66)67)13-29(44(70)71)15-31(46(74)75)17-32(47(76)77)16-30(45(72)73)14-28(43(68)69)12-26(41(64)65)10-24(39(60)61)8-22(37(56)57)6-20(35(52)53)4-18(2)33(48)49/h18-32H,3-17H2,1-2H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C[C@H](C(=O)O)C |
| Number of atoms | 128 |
| Net Charge | -15 |
| Forcefield | multiple |
| Molecule ID | 225871 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 | 0:34:06 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
