Molecule Type | heteromolecule |
Residue Name (RNME) | ZSGF |
Formula | C23H21F3N2O4S |
IUPAC InChI Key | YOKCYQDEBORPPS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H22F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11,18H,12H2,1-3H3,(H,27,29)(H,30,31) |
IUPAC Name | |
Common Name | GW-590735 |
Canonical SMILES (Daylight) | FC(F)(F)c1ccc(cc1)C1=[N]=C([C@H](S1)C(=O)NCc1ccc(cc1)OC(C)(C(=O)O)C)C |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313691 |
ChemSpider ID | 8132335 |
ChEMBL ID | 219586 |
Clinial Phase (ChEMBL) | 2 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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