Molecule Type | heteromolecule |
Residue Name (RNME) | P6S6 |
Formula | C21H20F3NO4 |
IUPAC InChI Key | WBYRXLDHWAILJL-YVWKXTFCSA-N |
IUPAC InChI | InChI=1S/C21H20F3NO4/c22-21(23,24)15-6-4-13(5-7-15)8-16-10-25-12-28-20(16)9-14-2-1-3-17(27)19(14)18(11-26)29-20/h1-7,12,16,18,26-27H,8-11H2/t16-,18-,20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@]2(OC=NC[C@H]2Cc2ccc(cc2)C(F)(F)F)Cc2c1c(O)ccc2 |
Number of atoms | 49 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 354307 |
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 | 18:22:06 (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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