Molecule Type | heteromolecule |
Residue Name (RNME) | LF9G |
Formula | C20H13Cl3N4O2S |
IUPAC InChI Key | SKPZHUYUYHUEPT-SXGWCWSVSA-N |
IUPAC InChI | InChI=1S/C20H13Cl3N4O2S/c21-12-5-6-14(23)15(10-12)24-18(28)8-7-17-25-26-20-27(17)19(29)16(30-20)9-11-3-1-2-4-13(11)22/h1-6,9-10H,7-8H2,(H,24,28)/b16-9- |
IUPAC Name | 3-[6-[(2-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[3,2-d][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide 3-[(6Z)-6-[(2-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[3,2-d][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1cc(Cl)ccc1Cl)CCc1nnc2n1c(=O)/c(=C/c1ccccc1Cl)/s2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741584 |
ChEMBL ID | 1976944 |
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 | 2:57:56 (hh:mm:ss) |
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