Molecule Type | heteromolecule |
Residue Name (RNME) | 4BJU |
Formula | C24H21ClN6O2S |
IUPAC InChI Key | NNUONNUTCFCGAF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H22ClN6O2S/c1-2-31-22(16-10-12-26-13-11-16)29-30-24(31)34-15-21(32)27-17-6-5-7-18(14-17)28-23(33)19-8-3-4-9-20(19)25/h3-10,12-14H,2,11,15H2,1H3,(H,27,32)(H,28,33) |
IUPAC Name | |
Common Name | 2-Chloro-N-{3-[({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanylacetyl)amino]phenylbenzamide |
Canonical SMILES (Daylight) | CCn1c(nnc1SCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccc1)C1=CC=[N]=CC1 |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323526 |
ChemSpider ID | 1192163 |
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 | 0:04:06 (hh:mm:ss) |
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