Molecule Type | heteromolecule |
Residue Name (RNME) | HEVO |
Formula | C9H7N5O2S |
IUPAC InChI Key | ALUQENFNJJUZKD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H7N5O2S/c10-8-7(12-16-13-8)9-11-6(15-14-9)4-5-2-1-3-17-5/h1-3H,4H2,(H2,10,13) |
IUPAC Name | 4-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine |
Common Name | 4-[5-(2-Thienylmethyl)-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine |
Canonical SMILES (Daylight) | Nc1nonc1[C]1=NOC(=[N]=1)Cc1cccs1 |
Number of atoms | 24 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 69133 |
ChemSpider ID | 492445 |
ChEMBL ID | 1645110 |
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 | 10 days, 16:07:02 (hh:mm:ss) |
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