Molecule Type | heteromolecule |
Residue Name (RNME) | P22A |
Formula | C44H38F3N7O6S |
IUPAC InChI Key | WMJCNEQYMGOZLH-PIJZSZHWSA-N |
IUPAC InChI | InChI=1S/C44H38F3N7O6S/c45-44(46,47)29-10-4-9-28(20-29)32-33(35(56)25-7-2-1-3-8-25)39(48)61-38(32)26-13-15-27(16-14-26)42(59)49-19-5-6-24-11-17-30(18-12-24)53-40-34-41(51-22-50-40)54(23-52-34)43-37(58)36(57)31(21-55)60-43/h1-4,7-18,20,22-23,31,36-37,43,53,55,57-58H,5-6,19,21,48H2,(H,49,59)/t31-,36-,37-,43-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2Nc1ccc(cc1)CCCNC(=O)c1ccc(cc1)c1sc(c(c1c1cccc(c1)C(F)(F)F)C(=O)c1ccccc1)N |
Number of atoms | 99 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338109 |
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 | 0:20:28 (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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