Molecule Type | heteromolecule |
Residue Name (RNME) | _W40 |
Formula | C25H28O16 |
IUPAC InChI Key | ZQNDXZGVJGDYLD-UVWJDRAOSA-N |
IUPAC InChI | InChI=1S/C25H36O16/c1-10(18(26)27)3-12(20(30)31)5-14(22(34)35)7-16(24(38)39)9-17(25(40)41)8-15(23(36)37)6-13(21(32)33)4-11(2)19(28)29/h10-17H,3-9H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)/t10-,11-,12-,13+,14+,15+,16-,17-/m0/s1 |
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 |
Number of atoms | 69 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 18288 |
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 | 0:23:12 (hh:mm:ss) |
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