Molecule Type | heteromolecule |
Residue Name (RNME) | Z265 |
Formula | C100H162F40 |
IUPAC InChI Key | PNCSRKBDPJALQE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C100H162F40/c101-81(102)83(105,106)69-65-66-79-93(125,126)99(137,138)97(133,134)91(121,122)77-63-55-45-39-32-28-24-20-16-12-8-4-2-6-9-13-17-21-25-29-35-41-49-57-70-84(107,108)86(111,112)72-60-52-47-48-53-61-73-87(113,114)85(109,110)71-58-50-43-37-33-34-40-46-56-64-78-92(123,124)98(135,136)100(139,140)94(127,128)80-68-67-75-89(117,118)88(115,116)74-59-51-42-36-30-26-22-18-14-10-5-1-3-7-11-15-19-23-27-31-38-44-54-62-76-90(119,120)96(131,132)95(129,130)82(103)104/h81-82H,1-80H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(C(CCCCC(C(C(C(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCC(C(CCCCCCCCCCCCC(C(C(C(CCCCC(C(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(C(C(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)F |
Number of atoms | 302 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714632 |
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 | 0:30:05 (hh:mm:ss) |
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