Molecule Type | heteromolecule |
Residue Name (RNME) | MEEZ |
Formula | C24H19BrClNO4 |
IUPAC InChI Key | HYZCPCAMDKEUNA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H19BrClNO4/c1-29-21-10-14(11-22(30-2)24(21)31-3)23(28)19-13-27(17-7-5-16(26)6-8-17)20-9-4-15(25)12-18(19)20/h4-13H,1-3H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(cc(c1OC)OC)C(=O)c1cn(c2c1cc(Br)cc2)c1ccc(cc1)Cl |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 535257 |
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 | 2 days, 2:29:10 (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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