Molecule Type | heteromolecule |
Residue Name (RNME) | B5ZX |
Formula | C13H15NO4 |
IUPAC InChI Key | RVSOCVTVRRUWOB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15NO4/c15-11(16)9-3-5-10(6-4-9)14-13(12(17)18)7-1-2-8-13/h3-6,14H,1-2,7-8H2,(H,15,16)(H,17,18) |
IUPAC Name | |
Common Name | 4-[(1-Carboxycyclopentyl)amino]benzoicacid |
Canonical SMILES (Daylight) | OC(=O)c1ccc(cc1)NC1(CCCC1)C(=O)O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 250477 |
ChemSpider ID | 208463 |
ChEMBL ID | 1730393 |
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 | 19:42:07 (hh:mm:ss) |
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