Molecule Type | heteromolecule |
Residue Name (RNME) | EBZQ |
Formula | C13H10F3N3O4S |
IUPAC InChI Key | BQYGZQPYCNJXRA-HKMQEIIISA-N |
IUPAC InChI | InChI=1S/C13H14F3N3O4S/c14-13(15,16)7-5-8-10(9(6-7)19(22)23)24-12(18(8)21)11(20)17-3-1-2-4-17/h5-7,10,12,21H,1-4H2/t7?,10?,12-/m0/s1 |
IUPAC Name | [7-nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-2-yl]-pyrrolidin-1-ylmethanone |
Common Name | [7-Nitro-3-oxido-5-(trifluoromethyl)-1,3-benzothiazol-2-yl](1-pyrrolidinyl)methanone |
Canonical SMILES (Daylight) | O=C(c1sc2c([n+]1[O-])cc(cc2[N+](=O)[O-])C(F)(F)F)N1CCCC1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274886 |
ChemSpider ID | 2060164 |
ChEMBL ID | 523487 |
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 | 1 day, 16:27:09 (hh:mm:ss) |
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