Molecule Type | heteromolecule |
Residue Name (RNME) | WPJ3 |
Formula | C20H30O2 |
IUPAC InChI Key | PCRZONNRANOQPA-FNFOKUTMSA-N |
IUPAC InChI | InChI=1S/C20H30O2/c1-15(8-6-9-17(3)19(22)14-21)11-12-18-16(2)10-7-13-20(18,4)5/h6,8-12,19,21-22H,7,13-14H2,1-5H3/b8-6+,15-11+,17-9+,18-12+/t19-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H](/C(=C/C=C/C(=C/C=C/1C(=CCCC1(C)C)C)/C)/C)O |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 36931 |
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 | 0:10:20 (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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