Molecule Type | heteromolecule |
Residue Name (RNME) | BL4O |
Formula | C17H17N8 |
IUPAC InChI Key | GBUQVQPKSIZMDB-MDWZMJQESA-N |
IUPAC InChI | InChI=1S/C17H18N8/c1-11-9-17(2,3)25(24-11)16-22-14(21-15(19)23-16)13(10-18)8-12-4-6-20-7-5-12/h4-8H,9,19H2,1-3H3/b13-8+ |
IUPAC Name | (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-pyridin-4-ylprop-2-enenitrile 2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-pyridin-4-ylprop-2-enenitrile |
Common Name | |
Canonical SMILES (Daylight) | N#C/C(=C\c1ccncc1)/[C]1=[N]=[C](=[N]=[C](=[N]=1)N1N=C(CC1(C)C)C)N |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1741518 |
ChEMBL ID | 1974497 |
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 | 6:43:56 (hh:mm:ss) |
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