Molecule Type | heteromolecule |
Residue Name (RNME) | BLUY |
Formula | C14H10N2O2S |
IUPAC InChI Key | QCUUPUVKMFTTSW-WQLSENKSSA-N |
IUPAC InChI | InChI=1S/C14H10N2O2S/c15-14-16-13(17)12(19-14)8-10-6-7-11(18-10)9-4-2-1-3-5-9/h1-8H,(H2,15,16,17)/b12-8- |
IUPAC Name | |
Common Name | (5Z)-2-Amino-5-[(5-phenyl-2-furyl)methylene]-1,3-thiazol-4(5H)-one |
Canonical SMILES (Daylight) | O=C1NC(=N)S/C/1=C\c1ccc(o1)c1ccccc1 |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151316 |
ChemSpider ID | 1702773 |
ChEMBL ID | 1916995 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 22:33:05 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted