Molecule Type | heteromolecule |
Residue Name (RNME) | Z89V |
Formula | C33H42O25 |
IUPAC InChI Key | RNTKCKPKQUOSLL-WLHPAZOBSA-N |
IUPAC InChI | InChI=1S/C33H42O25/c1-12(24(38)39)50-26(42)13(2)51-28(44)15(4)54-31(47)20(37)21(56-19(36)11-9-7-8-10-18(34)35)32(48)58-30(46)17(6)53-27(43)14(3)52-29(45)16(5)55-33(49)23-22(57-23)25(40)41/h12-17,20-23,37H,7-11H2,1-6H3,(H,34,35)(H,38,39)(H,40,41)/t12-,13-,14-,15-,16-,17-,20-,21+,22-,23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CCCCCC(=O)O[C@H]([C@@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)O)C)C)C)O)C(=O)OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@H]1O[C@@H]1C(=O)O)C)C)C |
Number of atoms | 100 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249815 |
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 | 0:06:31 (hh:mm:ss) |
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