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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | M414 |
Formula | 24C8H4O4C4H4O2C4H2O2C3HO2CHCu |
IUPAC InChI Key | LPFADYNPGCPLLK-UHFFFAOYSA-A |
IUPAC InChI | InChI=1S/24C8H6O4.24C4H8O2.20C4H6O2.4C3H4O2.4CH4.48Cu/c24*9-7(10)5-1-2-6(4-3-5)8(11)12;36*1-3(2)4(5)6;8*1-2-3-4(5)6;4*1-2-3(4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h24*1-4,7-8H;24*5-6H,1-2H3;12*4H,1H2,2H3;8*2,4H,1,3H2;4*2-3H,1H2;4*1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q12*-4;12*-2;;;;;;;;;;;;;;;;;;;;;;;;;12*-1;12*-2;;;;;36*+3;12*+4/p-48 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=CC[C@@H]1O[Cu]234[Cu]56(O1)(O[C@H](O2)c1ccc(cc1)[C@H]1O[Cu]278[Cu]9(O1)(O[C@@H](O2)CC=C)(OC(=C(C)C)O7)[O]1[C@@H]2O[Cu]7%10%11%12O[C@H]%13c%14ccc([C@H]%15O[Cu]%16%17%18%19[O]5[C@@H]5O[Cu]%20%19(O%15)(OC(=C(C)C)O%17)[O]%15[C@@H](O%18)c%17ccc(cc%17)[C@@H]%17[O]%18[Cu]%19%21%22%23O[C@H](c%24ccc([C@H](O4)[O]6%16)cc%24)[O]4[Cu]6%16%24%25O[C@@H](O[Cu]%26%24(O[C@@H](O6)c6ccc(cc6)[C@@H]6O[Cu]%24%27%28%29[O]%30[C@H]%31c%32ccc([C@H](O8)[O]9[Cu]17(O%13)(OC(=C(C)C)O%10)O[C@@H]1[O]%11[Cu]789%10[O]%12[C@@H]%11O[Cu]%12%13%10(O[C@@H](c%10ccc([C@H]%33O[Cu]%34%35%36%15[O]%20[C@@H]%15O[Cu]%20%36(O%33)(OC(=C(C)C)O%34)[O]%33[C@@H](O%35)c%34ccc(cc%34)[C@@H]%34[O]%35[Cu]%36%37%38(O%17)[Cu]%17%39%18([O]%23[C@@H](O[Cu]%194([O]%25[C@@H](O%26)C(=C)C)(O[C@@H](O%21)c4ccc(cc4)[C@H]4O[Cu]%18%19%30([Cu]%21(O%31)(O4)(OC(=C(C)C)O%18)[O]4[C@@H](c%18ccc1cc%18)O[Cu]1%18%23%25O[C@@H](c%26ccc([C@@H](O%17)O%36)cc%26)O[Cu]41([O]%21[C@@H](O%19)C(=C)C)(OC(=C(C)C)O%18)O[C@H]([O]%25[Cu]14%17%18[O]%23[C@@H](c%19ccc([C@H](O9)[O]%1 |
Number of atoms | 816 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 317566 |
Visibility | Public |
Molecule Tags |
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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.