Molecule Type | heteromolecule |
Residue Name (RNME) | W5HQ |
Formula | C30H26F32O20 |
IUPAC InChI Key | UBIHUGNOKJKPMO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C30H26F32O20/c1-65-13(63)71-9-7-67-3-5-69-11-15(31,32)73-17(35,36)18(37,38)75-19(39,40)20(41,42)76-21(43,44)22(45,46)77-23(47,48)24(49,50)78-25(51,52)26(53,54)79-28(57,58)81-30(61,62)82-29(59,60)80-27(55,56)74-16(33,34)12-70-6-4-68-8-10-72-14(64)66-2/h3-12H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)OCCOCCOCC(OC(C(OC(C(OC(C(OC(C(OC(C(OC(OC(OC(OC(OC(COCCOCCOC(=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 |
Number of atoms | 108 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458926 |
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 | 0:47:10 (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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