Molecule Type | heteromolecule |
Residue Name (RNME) | KFJH |
Formula | C23H24N6O2S |
IUPAC InChI Key | TYYNSDQVFIOSFH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31) |
IUPAC Name | 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide |
Common Name | 4-(4-Methyl-1-piperazinyl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide |
Canonical SMILES (Daylight) | CN1CCN(CC1)c1ccc(C(=O)Nc2c3cn(cc3[nH]n2)C(=O)Cc2sccc2)cc1 |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313716 |
ChemSpider ID | 10137725 |
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 | 1:56:19 (hh:mm:ss) |
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