Molecule Type | heteromolecule |
Residue Name (RNME) | NSV2 |
Formula | C25H26N4O4S |
IUPAC InChI Key | YFIUBVNPHXJBCU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-9,11,16-17H,3,10,12-15H2,1-2H3 |
IUPAC Name | |
Common Name | 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYLPYRIDIN-2-YL)PIPERAZINE |
Canonical SMILES (Daylight) | CCOc1c(Sc2ccc(C3=CC(=[N]=CC3)N3CCN(CC3)C(=O)C)cc2N(=O)=O)cccc1 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313675 |
ChemSpider ID | 395155 |
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 | 1:57:11 (hh:mm:ss) |
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