Molecule Type | heteromolecule |
Residue Name (RNME) | 8AW7 |
Formula | C25H24N3O4S |
IUPAC InChI Key | SMHQYJSXOBAQFK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H26N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15H,2,10,13-14,16-17H2,1H3,(H,29,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOc1nn(cc1CCC(=O)O)Cc1ccc(cc1)OCC1=[N]=C(SC1)c1ccccc1 |
Number of atoms | 57 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 568878 |
ChEMBL ID | 3526439 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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