Molecule Type | heteromolecule |
Residue Name (RNME) | AJIT |
Formula | C20H30O5 |
IUPAC InChI Key | IVFQHKSPLSGPBV-GOIOSMFTSA-N |
IUPAC InChI | InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,13-16,19,21-23H,2-3,5-6,8-12H2,1H3,(H,24,25)/b7-4-,17-13-/t15-,16-,19+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(O)CCC/C=C\C[C@H]1/C(=C/C[C@@H](O)CCCCC)/[C@H](O)C=C1O |
Number of atoms | 55 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 700858 |
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 | 11:29:05 (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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