| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7L0R |
| Formula | C17H20N2O4 |
| IUPAC InChI Key | BUDOGSSTKVVWDR-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C17H20N2O4/c1-17(7-6-16(22)23,10-2-4-14(20)12(18)8-10)11-3-5-15(21)13(19)9-11/h2-5,8-9,20-21H,6-7,18-19H2,1H3,(H,22,23) |
| IUPAC Name | 4,4-bis(3-amino-4-hydroxyphenyl)pentanoic acid |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)CCC(c1ccc(c(c1)N)O)(c1ccc(c(c1)N)O)C |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1741547 |
| ChEMBL ID | 1975923 |
| 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 | 4:46:26 (hh:mm:ss) |
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