Molecule Type | heteromolecule |
Residue Name (RNME) | LMM4 |
Formula | C15H13N3O2S2 |
IUPAC InChI Key | LXCHIUOQNBGUQM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13N3O2S2/c19-12(13-7-4-8-20-13)10-21-15-18-17-14(22-15)16-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17) |
IUPAC Name | 1-furan-2-yl-2-[[5-(phenylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone |
Common Name | 2-{[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl-1-(2-furyl)ethanone |
Canonical SMILES (Daylight) | O=C(CSc1nnc(s1)NCc1ccccc1)c1ccco1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323758 |
ChemSpider ID | 1773413 |
ChEMBL ID | 1417863 |
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 days, 0:00:16 (hh:mm:ss) |
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