Molecule Type | heteromolecule |
Residue Name (RNME) | 4FKL |
Formula | C18H15ClF6N2O |
IUPAC InChI Key | APTDQWDLKAQITO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H15ClF6N2O/c19-14-2-4-15(5-3-14)26-6-1-7-27-16(28)11-8-12(17(20,21)22)10-13(9-11)18(23,24)25/h2-5,8-10,26H,1,6-7H2,(H,27,28) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(cc1)NCCCNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713932 |
ChEMBL ID | 590596 |
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 | 2:46:05 (hh:mm:ss) |
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