Molecule Type | heteromolecule |
Residue Name (RNME) | LGDL |
Formula | C22H6Cl2F14N2O4 |
IUPAC InChI Key | UVGRBVDMUBUOBS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H6Cl2F14N2O4/c23-7-1-5-9-10-6(14(42)40(15(43)11(7)10)4-18(27,28)20(31,32)22(36,37)38)2-8(24)12(9)16(44)39(13(5)41)3-17(25,26)19(29,30)21(33,34)35/h1-2H,3-4H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(F)(F)C(F)(F)C(F)(F)Cn1c(=O)c2c3c4c(cc(Cl)c3c1=O)c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c4c(c2)Cl |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329076 |
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 | 2 days, 14:22:01 (hh:mm:ss) |
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