Molecule Type | heteromolecule |
Residue Name (RNME) | 2TJM |
Formula | C32H28F3NO9S |
IUPAC InChI Key | AQCIMJVRPNIHAK-FRGQABERSA-N |
IUPAC InChI | InChI=1S/C32H28F3NO9S/c33-32(34,35)20-11-17(8-9-22(20)44-31-28(41)27(40)26(39)23(13-37)45-31)25-18(10-16-6-3-5-15-4-1-2-7-19(15)16)12-24(38)36-21(30(42)43)14-46-29(25)36/h1-9,11-12,21,23,26-28,31,37,39-41H,10,13-14H2,(H,42,43)/t21-,23+,26+,27-,28-,31-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](Oc2ccc(cc2C(F)(F)F)c2c(Cc3cccc4c3cccc4)cc(=O)n3c2SC[C@H]3C(=O)O)[C@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 74 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 33386 |
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 | 0:11:33 (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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