Molecule Type | heteromolecule |
Residue Name (RNME) | 34JB |
Formula | C10H12N6O3S |
IUPAC InChI Key | UJARJRWOQCEGGS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H13N6O3S/c1-14-7(16(17)18)6-11-8(14)9-12-13-10(20-9)15-2-4-19-5-3-15/h6-7H,2-5H2,1H3 |
IUPAC Name | 4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]morpholine |
Common Name | 4-[5-(1-Methyl-5-nitro-1H-imidazol-2-yl)-1,3,4-thiadiazol-2-yl]morpholine |
Canonical SMILES (Daylight) | [O-][N+](=O)C1=[CH]=[N]=C(N1C)c1nnc(s1)N1CCOCC1 |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 204792 |
ChemSpider ID | 9891044 |
ChEMBL ID | 452930 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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