| Molecule Type | heteromolecule |
| Residue Name (RNME) | ALSP |
| Formula | C15H13N3O2 |
| IUPAC InChI Key | OYFYHWCPIXGZGF-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C15H15N3O2/c19-15(20)5-7-18-10-12(9-17-8-6-16-11-17)13-3-1-2-4-14(13)18/h1-4,6,8,10-11H,5,7,9H2,(H,19,20) |
| IUPAC Name | 3-[3-(imidazol-1-ylmethyl)indol-1-yl]propanoic acid |
| Common Name | 3-[3-(1H-Imidazol-1-ylmethyl)-1H-indol-1-yl]propanoicacid |
| Canonical SMILES (Daylight) | OC(=O)CCn1cc(c2c1cccc2)Cn1cncc1 |
| Number of atoms | 33 |
| Net Charge | -2 |
| Forcefield | multiple |
| Molecule ID | 309054 |
| ChemSpider ID | 15206659 |
| ChEMBL ID | 269619 |
| 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 | 7 days, 9:12:11 (hh:mm:ss) |
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