Molecule Type | heteromolecule |
Residue Name (RNME) | YAX6 |
Formula | C6HF11O3 |
IUPAC InChI Key | CSEBNABAWMZWIF-UWTATZPHSA-N |
IUPAC InChI | InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)/t2-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@](C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F |
Number of atoms | 21 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 543722 |
ChEMBL ID | 2008338 |
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 | 1 day, 8:59:03 (hh:mm:ss) |
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