Molecule Type | heteromolecule |
Residue Name (RNME) | UFUJ |
Formula | C25H22ClNO5 |
IUPAC InChI Key | QBHAFEGUICCDBV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H22ClNO5/c1-29-18-8-6-17(7-9-18)27-14-20(19-10-5-16(26)13-21(19)27)24(28)15-11-22(30-2)25(32-4)23(12-15)31-3/h5-14H,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)n1cc(c2c1cc(Cl)cc2)C(=O)c1cc(OC)c(c(c1)OC)OC |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 535256 |
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 | 0:02:03 (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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