Molecule Type | heteromolecule |
Residue Name (RNME) | IG5G |
Formula | C25H24FNO4 |
IUPAC InChI Key | GYFMEBCCFHQXJU-MCBHFWOFSA-N |
IUPAC InChI | InChI=1S/C25H26FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1,3-4,7-12,16,18-19,27-29H,2,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(C[C@@H](C[C@@H](/C=C/c1c([nH+]c2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)O)O |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 609827 |
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 | 0:40:21 (hh:mm:ss) |
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