Molecule Type | heteromolecule |
Residue Name (RNME) | F6PL |
Formula | C14H11N5O2S |
IUPAC InChI Key | MTOCHBWHLWHWEV-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C14H13N5O2S/c1-2-10(14(20)21)22-12-6-5-11-16-17-13(19(11)18-12)9-4-3-7-15-8-9/h3-8,10H,2H2,1H3,(H,20,21)/t10-/m0/s1 |
IUPAC Name | (2S)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[3,4-f]pyridazin-6-yl)sulfanyl]butanoic acid |
Common Name | (2S)-2-{[3-(3-Pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylbutanoicacid |
Canonical SMILES (Daylight) | CC[C@@H](C(=O)O)Sc1ccc2n(n1)c(nn2)c1cccnc1 |
Number of atoms | 33 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 326219 |
ChemSpider ID | 5527346 |
ChEMBL ID | 1490578 |
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 | 6 days, 17:08:55 (hh:mm:ss) |
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