Molecule Type | heteromolecule |
Residue Name (RNME) | S8G6 |
Formula | C17H13ClN2OS |
IUPAC InChI Key | QOCQVHCUURVWIN-DHZHZOJOSA-N |
IUPAC InChI | InChI=1S/C17H13ClN2OS/c18-15-9-6-14(7-10-15)12-22-17-20-19-16(21-17)11-8-13-4-2-1-3-5-13/h1-11H,12H2/b11-8+ |
IUPAC Name | 2-[(4-chlorophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole |
Common Name | 2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole |
Canonical SMILES (Daylight) | Clc1ccc(cc1)CSc1oc(nn1)/C=C/c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320373 |
ChemSpider ID | 4745420 |
ChEMBL ID | 1307305 |
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 | 12:24:57 (hh:mm:ss) |
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