Molecule Type | heteromolecule |
Residue Name (RNME) | ZF5V |
Formula | C25H16N3O9 |
IUPAC InChI Key | KRZGSZAONZPMIW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H19N3O9/c1-26-20(29)12-5-13(7-15(6-12)23(32)33)21(30)27-18-3-2-4-19(11-18)28-22(31)14-8-16(24(34)35)10-17(9-14)25(36)37/h2-11H,1H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H,34,35)(H,36,37) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)c1cc(cc(c1)C(=[O-])O)C(=O)Nc1cccc(c1)NC(=O)c1cc(cc(c1)C(=[O-])O)C(=[O-])O |
Number of atoms | 53 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 719588 |
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 | 0:29:02 (hh:mm:ss) |
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