Molecule Type | heteromolecule |
Residue Name (RNME) | IJ05 |
Formula | C17H13F3N4O5S |
IUPAC InChI Key | AVMLSJAKRGDXBY-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C17H14F3N4O5S/c18-17(19,20)29-12-3-1-10(2-4-12)15-21-11(9-30-15)7-27-13-5-23-6-14(24(25)26)22-16(23)28-8-13/h1-4,6,9,13H,5,7-8H2,(H,25,26)/t13-/m0/s1 |
IUPAC Name | (6S)-2-nitro-6-[[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine |
Common Name | |
Canonical SMILES (Daylight) | [O-][N+](=O)[C]1=CN2C(=[N]=1)OC[C@H](C2)OC[C]1=CSC(=[N]=1)c1ccc(cc1)OC(F)(F)F |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713615 |
ChEMBL ID | 566222 |
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 | 4:00:05 (hh:mm:ss) |
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