Molecule Type | heteromolecule |
Residue Name (RNME) | 0DKU |
Formula | C13H12N2O2 |
IUPAC InChI Key | UVTPHSFGHDOZNL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H12N2O2/c1-15-11-5-3-2-4-10(11)13(14-15)12-7-6-9(8-16)17-12/h2-7,16H,8H2,1H3 |
IUPAC Name | [5-(1-methylindazol-3-yl)furan-2-yl]methanol |
Common Name | [5-(1-Methyl-1H-indazol-3-yl)-2-furyl]methanol |
Canonical SMILES (Daylight) | OCc1ccc(o1)c1nn(c2c1cccc2)C |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151346 |
ChemSpider ID | 9347304 |
ChEMBL ID | 1928018 |
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 | 18:48:15 (hh:mm:ss) |
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