Molecule Type | heteromolecule |
Residue Name (RNME) | S3E0 |
Formula | C17H9F2O5 |
IUPAC InChI Key | HXBGQKKMLRYODB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H10F2O5/c18-11-3-10(4-12(19)6-11)14-5-9-1-2-13(23-8-16(20)21)7-15(9)24-17(14)22/h1-7H,8H2,(H,20,21) |
IUPAC Name | 2-[3-(3,5-difluorophenyl)-2-oxochromen-7-yl]oxyacetic acid |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1cc(F)cc(c1)F |
Number of atoms | 33 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 364731 |
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 | 1 day, 7:28:07 (hh:mm:ss) |
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