Molecule Type | heteromolecule |
Residue Name (RNME) | ZPZP |
Formula | C11H11NO6 |
IUPAC InChI Key | OLYUBEFYXWWLDK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H11NO6/c13-8-5-6(1-2-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)(H,17,18) |
IUPAC Name | 2-hydroxy-4-[(4-hydroxy-4-oxobutanoyl)amino]benzoic acid |
Common Name | 4-[(3-Carboxypropanoyl)amino]-2-hydroxybenzoicacid |
Canonical SMILES (Daylight) | OC(=O)CCC(=O)Nc1ccc(c(c1)O)C(=O)O |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 155339 |
ChemSpider ID | 231176 |
ChEMBL ID | 3410750 |
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 days, 0:17:05 (hh:mm:ss) |
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