Molecule Type | heteromolecule |
Residue Name (RNME) | 29CK |
Formula | C17H18N6O3S |
IUPAC InChI Key | NEJQCWAJFTVEMZ-TYZXPVIJSA-N |
IUPAC InChI | InChI=1S/C17H21N6O3S/c18-7-5-14(11-3-1-2-4-11)23-9-13(17(22-23)27(24,25)26)15-12-6-8-19-16(12)21-10-20-15/h6,8-12,14,19,24-26H,1-5H2/t12?,14-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#CC[C@@H](n1cc(c(n1)S(O)(O)O)C1=[N]=[CH]=[N]=C2[C@@H]1C=CN2)C1CCCC1 |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458779 |
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, 2:59:36 (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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