Molecule Type | heteromolecule |
Residue Name (RNME) | HMIQ |
Formula | C26H30O16 |
IUPAC InChI Key | SQWYWERWPNLXPC-NYAKCOCZSA-N |
IUPAC InChI | InChI=1S/C26H38O16/c1-3-12(20(29)30)5-14(22(33)34)7-16(24(37)38)9-18(26(41)42)10-17(25(39)40)8-15(23(35)36)6-13(21(31)32)4-11(2)19(27)28/h11-18H,3-10H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t11-,12+,13-,14+,15-,16+,17-,18+/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 |
Number of atoms | 72 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 226134 |
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 | 0:10:31 (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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