Molecule Type | heteromolecule |
Residue Name (RNME) | O03O |
Formula | C25H26FN2O5 |
IUPAC InChI Key | WFLQTYTXHLXYFD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H26FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,28-29H,1,6-11,14H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCc1coc2c(c1=O)ccc(c2)OCCC[NH]1CCC(CC1)c1noc2c1ccc(c2)F |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568813 |
ChEMBL ID | 151475 |
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 | 4 days, 13:29:15 (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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