Molecule Type | heteromolecule |
Residue Name (RNME) | 1GLQ |
Formula | C12H12N2O3 |
IUPAC InChI Key | MZTVBDKRHBBHNR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H12N2O3/c15-11(16)8-4-7-10-13-12(14-17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16) |
IUPAC Name | 4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid |
Common Name | 4-(3-Phenyl-1,2,4-oxadiazol-5-yl)butanoicacid |
Canonical SMILES (Daylight) | OC(=O)CCCC1=[N]=[C](=NO1)c1ccccc1 |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613268 |
ChemSpider ID | 580657 |
ChEMBL ID | 1329600 |
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 | 9:59:09 (hh:mm:ss) |
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