Molecule Type | heteromolecule |
Residue Name (RNME) | _UNE |
Formula | C28H31O18 |
IUPAC InChI Key | GTAFRXCAKILMGW-RMWQGEAISA-N |
IUPAC InChI | InChI=1S/C28H40O18/c1-11(20(29)30)3-13(22(33)34)5-15(24(37)38)7-17(26(41)42)9-19(28(45)46)10-18(27(43)44)8-16(25(39)40)6-14(23(35)36)4-12(2)21(31)32/h11-19H,3-10H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t11-,12+,13+,14-,15-,16+,17+,18-,19- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | 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 | 77 |
Net Charge | -9 |
Forcefield | multiple |
Molecule ID | 16394 |
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 | 0:28:12 (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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