Molecule Type | heteromolecule |
Residue Name (RNME) | REQS |
Formula | C14H11N6O |
IUPAC InChI Key | HEPXHKRZHODGNJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N6O/c15-13-18-14(17-12(21)10-5-4-8-16-9-10)19-20(13)11-6-2-1-3-7-11/h1-7,9-10H,8,15H2,(H,17,19,21) |
IUPAC Name | N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)pyridine-3-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1cccnc1)N[C]1=[N]=C(N(N=1)c1ccccc1)N |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 243254 |
ChEMBL ID | 1379650 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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