Molecule Type | heteromolecule |
Residue Name (RNME) | 5IYX |
Formula | C25H37NO4 |
IUPAC InChI Key | GIIZNNXWQWCKIB-RUZDIDTESA-N |
IUPAC InChI | InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/t25-/m1/s1 |
IUPAC Name | 2-(hydroxymethyl)-4-[(1S)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol |
Common Name | (S)-Salmeterol |
Canonical SMILES (Daylight) | O[C@@H](c1cc(c(cc1)O)CO)CNCCCCCCOCCCCc1ccccc1 |
Number of atoms | 67 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313927 |
ChemSpider ID | 7987886 |
ChEMBL ID | 1263 |
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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