Molecule Type | heteromolecule |
Residue Name (RNME) | PEAZ |
Formula | C15H17N5O2 |
IUPAC InChI Key | IMTFUOOVEBEPAE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H17N5O2/c1-3-16-15(22)20-13-5-4-11(9-18-13)14(21)19-12-6-7-17-10(2)8-12/h4-9H,3H2,1-2H3,(H,19,21)(H2,16,20,22) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCNC(=O)N[C]1=CC=C(C=[N]=1)C(=O)NC1=CC=[N]=[C](=C1)C |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763366 |
ChEMBL ID | 3329285 |
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 | 11:09:37 (hh:mm:ss) |
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