Molecule Type | heteromolecule |
Residue Name (RNME) | FNPW |
Formula | C21H18BrClNO3 |
IUPAC InChI Key | RDSJJUJFCCLWEQ-FZCLLLDFSA-N |
IUPAC InChI | InChI=1S/C21H20BrClNO3/c1-3-10-27-20(21(25)26)18-12(2)24-17-9-6-14(22)11-16(17)19(18)13-4-7-15(23)8-5-13/h4-9,11,16,20H,3,10H2,1-2H3,(H,25,26)/t16?,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCO[C@@H](C1=C(c2ccc(cc2)Cl)[C@@H]2C(=[N]=C1C)C=CC(=C2)Br)C(=O)O |
Number of atoms | 45 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 29530 |
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, 0:10:20 (hh:mm:ss) |
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