Molecule Type | heteromolecule |
Residue Name (RNME) | LR70 |
Formula | C25H10F38O17 |
IUPAC InChI Key | XRLCWXTXVBALKP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H10F38O17/c1-66-5(64)68-3-7(26,27)70-9(30,31)10(32,33)72-11(34,35)12(36,37)73-13(38,39)14(40,41)74-15(42,43)16(44,45)75-17(46,47)18(48,49)76-19(50,51)20(52,53)77-21(54,55)22(56,57)78-24(60,61)80-25(62,63)79-23(58,59)71-8(28,29)4-69-6(65)67-2/h3-4H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)OCC(OC(OC(OC(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(C(OC(COC(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F |
Number of atoms | 90 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458911 |
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 | 0:33:24 (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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