Molecule Type | heteromolecule |
Residue Name (RNME) | TBXL |
Formula | C26H19N4O9 |
IUPAC InChI Key | ITNALLKCJDAWGK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C26H21N4O9/c1-2-3-4-23(31)27-21-7-5-14(11-19(21)25(32)33)15-6-8-22-20(12-15)26(34)39-24(28-22)16-9-17(29(35)36)13-18(10-16)30(37)38/h5-13,15H,2-4H2,1H3,(H,27,31)(H,32,33) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC(=O)Nc1ccc(cc1C(=O)O)[C@@H]1C=CC2=[N]=C(OC(=O)C2=C1)c1cc(cc(c1)N(=O)=O)N(=O)=O |
Number of atoms | 58 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 444817 |
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 | 2:07:43 (hh:mm:ss) |
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