Molecule Type | heteromolecule |
Residue Name (RNME) | JG6M |
Formula | C19H14F10NO |
IUPAC InChI Key | AVUSHSWUFGIOPX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H14F10NO/c20-9-8(10(21)12(23)13(24)11(9)22)5-30-3-1-7(2-4-30)6-31-19-17(28)15(26)14(25)16(27)18(19)29/h7,30H,1-6H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1c(OCC2CC[NH](CC2)Cc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F |
Number of atoms | 45 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1769099 |
ChEMBL ID | 296439 |
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 | 3:06:00 (hh:mm:ss) |
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