Molecule Type | heteromolecule |
Residue Name (RNME) | 6F0N |
Formula | C23H28O6 |
IUPAC InChI Key | PTOJVMZPWPAXER-OFZQXGKDSA-N |
IUPAC InChI | InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2-,17+,19+,20+,22+/m0/s1 |
IUPAC Name | methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(phenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)OC[C@H](O)/C=C/[C@@H]1[C@H](C(=O)C[C@H]1O)CC=C=CCCC(=O)OC |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568928 |
ChEMBL ID | 2104194 |
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 | 4 days, 11:10:22 (hh:mm:ss) |
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