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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) | XYHR |
Formula | 10C34H34N4O4 |
IUPAC InChI Key | LTJKWQYBETYQLM-VLWSHBTISA-N |
IUPAC InChI | InChI=1S/10C34H36N4O4/c10*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h10*13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b10*25-13-,28-15-,29-14-,32-16- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C/C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]\1/[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O.CCC1=[C]2=[N]=[C](=C1C)/C=[C]/1\[N]=C(C(=C1CC)C)/C=[C]/1\[N]/[C](=C\C3=[N]/[C](=C\2)/C(=C3CCC(=O)O)C)/C(=C1C)CCC(=O)O |
Number of atoms | 760 |
Net Charge | -20 |
Forcefield | multiple |
Molecule ID | 761798 |
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.