Molecule Type | heteromolecule |
Residue Name (RNME) | YLEM |
Formula | C15H19N3O4S2 |
IUPAC InChI Key | WTWPEFXCPLOYOE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H19N3O4S2/c1-2-22-10-8-14-17-18-15(23-14)16-13(19)9-11-24(20,21)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,16,18,19) |
IUPAC Name | N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-3-phenylsulfonylpropanamide |
Common Name | |
Canonical SMILES (Daylight) | CCOCCc1nnc(s1)NC(=O)CCS(=O)(=O)c1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1734383 |
ChEMBL ID | 1704142 |
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 | 1:32:22 (hh:mm:ss) |
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