Molecule Type | heteromolecule |
Residue Name (RNME) | NFE2 |
Formula | C15H16N4 |
IUPAC InChI Key | QXQPWPCSFNZDEU-JLHYYAGUSA-N |
IUPAC InChI | InChI=1S/C15H16N4/c1-11-4-6-12(7-5-11)14-8-15(18-17-14)13(9-16)10-19(2)3/h4-8,10H,1-3H3,(H,17,18)/b13-10+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#C/C(=C\N(C)C)/c1n[nH]c(c1)c1ccc(cc1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341312 |
ChEMBL ID | 2435479 |
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, 4:26:21 (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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