Molecule Type | heteromolecule |
Residue Name (RNME) | WQF0 |
Formula | C13H17NO4 |
IUPAC InChI Key | PBQUGICHNLXXKT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17NO4/c15-11-7-4-3-6-10(11)13(18)14-9-5-1-2-8-12(16)17/h3-4,6-7,15H,1-2,5,8-9H2,(H,14,18)(H,16,17) |
IUPAC Name | 6-[(2-hydroxybenzoyl)amino]hexanoic acid |
Common Name | 6-[(2-Hydroxybenzoyl)amino]hexanoicacid |
Canonical SMILES (Daylight) | OC(=O)CCCCCNC(=O)c1c(O)cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303941 |
ChemSpider ID | 1395202 |
ChEMBL ID | 277335 |
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 | 1 day, 10:12:01 (hh:mm:ss) |
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