Molecule Type | heteromolecule |
Residue Name (RNME) | OF3F |
Formula | C28H42O2 |
IUPAC InChI Key | OTXNTMVVOOBZCV-YMCDKREISA-N |
IUPAC InChI | InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13-,22-15-/t28-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C/C(=C/CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(CCC=C(C)C)/C |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 26198 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 0:07:05 (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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