Molecule Type | heteromolecule |
Residue Name (RNME) | JULX |
Formula | C20H13ClF6N2O2 |
IUPAC InChI Key | LSKGLHLOMINOAS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H13ClF6N2O2/c21-12-6-8-13(9-7-12)28-17(30)29-16-14-4-2-1-3-11(14)5-10-15(16)18(31,19(22,23)24)20(25,26)27/h1-10,31H,(H2,28,29,30) |
IUPAC Name | 3-(4-chlorophenyl)-1-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]urea |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O)Nc1ccc(cc1)Cl |
Number of atoms | 44 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769338 |
ChEMBL ID | 48174 |
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 | 3:28:01 (hh:mm:ss) |
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