Molecule Type | heteromolecule |
Residue Name (RNME) | B4D2 |
Formula | C23H27N5O3S |
IUPAC InChI Key | ZXYIRNXOAJYLCU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29) |
IUPAC Name | N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-ylphenyl)acetamide |
Common Name | N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE |
Canonical SMILES (Daylight) | n1[nH]c2c(c1NC(=O)Cc1ccc(N3CCCCC3)cc1)cc(cc2)N1S(=O)(=O)CCC1 |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313662 |
ChemSpider ID | 8314505 |
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 | 0:10:18 (hh:mm:ss) |
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