Molecule Type | heteromolecule |
Residue Name (RNME) | 20XT |
Formula | C13H12N6O3S |
IUPAC InChI Key | GCDSUCZIRZHZHU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H13N6O3S/c1-18-7-14-11(19(20)21)12(18)23-13-15-10(16-17-13)8-3-5-9(22-2)6-4-8/h3-7,16H,1-2H3,(H,20,21) |
IUPAC Name | N-hydroxy-5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-amine oxide 3-(4-methoxyphenyl)-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-2H-1,2,4-triazole N-[5-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methylimidazol-4-yl]-N-oxidohydroxylamine |
Common Name | 5-(4-Methoxyphenyl)-3-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-1H-1,2,4-triazole |
Canonical SMILES (Daylight) | COc1ccc(cc1)C1=[N]=[C](=NN1)SC1=[C](=[N]=CN1C)[N+](=O)[O-] |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335625 |
ChemSpider ID | 323679 |
ChEMBL ID | 1978661 |
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 | 4 days, 0:57:23 (hh:mm:ss) |
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