Molecule Type | heteromolecule |
Residue Name (RNME) | CDVF |
Formula | C21H23ClN4O4S |
IUPAC InChI Key | BDFJIEMVNDLSTB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24) |
IUPAC Name | |
Common Name | 4-Chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]-1-piperazinyl-1H-pyrazol-5-yl)-1,3-benzenediol |
Canonical SMILES (Daylight) | c1c(Cl)c(O)cc(c1c1c(cn[nH]1)N1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1)O |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313702 |
ChemSpider ID | 20136271 |
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 | 1:58:22 (hh:mm:ss) |
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