Molecule Type | heteromolecule |
Residue Name (RNME) | LLTO |
Formula | C11H8Cl2F6N2O2 |
IUPAC InChI Key | PCPBBUYIFYYHHP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H8Cl2F6N2O2/c1-23-8(22)21-9(10(14,15)16,11(17,18)19)20-7-3-2-5(12)4-6(7)13/h2-4,20H,1H3,(H,21,22) |
IUPAC Name | methyl N-[2-[(2,4-dichlorophenyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate |
Common Name | Methyl1-(2,4-dichloroanilino)-2,2,2-trifluoro-1-(trifluoromethyl)ethylcarbamate |
Canonical SMILES (Daylight) | COC(=O)NC(C(F)(F)F)(C(F)(F)F)Nc1ccc(cc1Cl)Cl |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 191806 |
ChemSpider ID | 339871 |
ChEMBL ID | 2004757 |
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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