Molecule Type | heteromolecule |
Residue Name (RNME) | FKSW |
Formula | C18H18N6O2 |
IUPAC InChI Key | MYNPXUMEABCJCM-ARLHGKGLSA-N |
IUPAC InChI | InChI=1S/C18H19N6O2/c19-7-5-14(11-3-1-2-4-11)24-10-12(9-21-24)15-13-6-8-20-16(13)23-17(22-15)18(25)26/h6,8-11,13-14,20H,1-5H2,(H,25,26)/t13?,14-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#CC[C@@H](n1ncc(c1)C1=[N]=[C](=[N]=C2[C@H]1C=CN2)C(=O)O)C1CCCC1 |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458763 |
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 | 2 days, 2:03:11 (hh:mm:ss) |
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