Molecule Type | heteromolecule |
Residue Name (RNME) | I8WP |
Formula | C22H23N7O |
IUPAC InChI Key | UQKWAOJWNYHHLJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H25N7O/c1-14-4-6-15(7-5-14)18-17-19(23)26-13-27-20(17)29(28-18)22(2,3)12-25-21(30)16-8-10-24-11-9-16/h4-8,10-11,13,17H,9,12,23H2,1-3H3,(H,25,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1)C1=NN(C2=[N]=[CH]=[N]=C([C@@H]12)N)C(CNC(=O)C1=CC=[N]=CC1)(C)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249545 |
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 | 0:03:07 (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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