Molecule Type | heteromolecule |
Residue Name (RNME) | 7OJ9 |
Formula | C30H42O20 |
IUPAC InChI Key | AEBWQXFKVHWJDU-ZFSMGGHQSA-N |
IUPAC InChI | InChI=1S/C30H42O20/c1-12(22(33)34)4-14(24(37)38)6-16(26(41)42)8-18(28(45)46)10-20(30(49)50)11-19(29(47)48)9-17(27(43)44)7-15(25(39)40)5-13(23(35)36)2-3-21(31)32/h12-20H,2-11H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t12-,13+,14+,15-,16-,17+,18-,19-,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)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 |
Number of atoms | 92 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701620 |
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 | 0:10:12 (hh:mm:ss) |
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