Molecule Type | heteromolecule |
Residue Name (RNME) | OEEO |
Formula | C22H29O4 |
IUPAC InChI Key | GIMGWBKHRBFTII-AOUPESNASA-N |
IUPAC InChI | InChI=1S/C22H32O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,8,13-14,16-18,23-26H,5-7,9-12H2,1-2H3/t14?,16-,17+,18+,20+,21+,22-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C[C@@H]2[C@]1(C)CCC(=C2)O)O |
Number of atoms | 55 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 604564 |
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 | 2:38:22 (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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