Molecule Type | heteromolecule |
Residue Name (RNME) | _PFS |
Formula | C22H20N6O4 |
IUPAC InChI Key | BRSGKBMRPFKKSQ-BKHCZYBLSA-N |
IUPAC InChI | InChI=1S/C22H22N6O4/c1-31-19-11-18(14-26-28-22(30)16-5-9-24-10-6-16)20(32-2)12-17(19)13-25-27-21(29)15-3-7-23-8-4-15/h3,5,7-14H,4,6H2,1-2H3,(H,27,29)(H,28,30)/b25-13+,26-14+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(/C=N/NC(=O)C2=CC=[N]=CC2)c(cc1/C=N/NC(=O)C1=CC=[N]=CC1)OC |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 9640 |
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 | 0:20:29 (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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