Molecule Type | heteromolecule |
Residue Name (RNME) | ETP5 |
Formula | C14H15N5O |
IUPAC InChI Key | UNVBZYSLCOKQHJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H16N5O/c1-10-2-3-11-12(8-10)19-9-15-17-14(19)13(16-11)18-4-6-20-7-5-18/h2-3,8-10H,4-7H2,1H3 |
IUPAC Name | |
Common Name | 8-Methyl-4-(4-morpholinyl)[1,2,4]triazolo[4,3-a]quinoxaline |
Canonical SMILES (Daylight) | C[C@H]1C=CC2=[N]=C(c3n(C2=C1)cnn3)N1CCOCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329585 |
ChemSpider ID | 1239893 |
ChEMBL ID | 1597033 |
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 | 1 day, 6:48:41 (hh:mm:ss) |
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