Molecule Type | heteromolecule |
Residue Name (RNME) | M2IR |
Formula | C24H25FO5S |
IUPAC InChI Key | XTNGUQKDFGDXSJ-ZXGKGEBGSA-N |
IUPAC InChI | InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1 |
IUPAC Name | |
Common Name | Canagliflozin |
Canonical SMILES (Daylight) | O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)c1ccc(c(c1)Cc1sc(cc1)c1ccc(cc1)F)C |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313690 |
ChemSpider ID | 26333259 |
ChEMBL ID | 2048484 |
Clinial Phase (ChEMBL) | 4 |
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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