| Molecule Type | heteromolecule |
| Residue Name (RNME) | WOL7 |
| Formula | C13H14N2O2 |
| IUPAC InChI Key | QZGCHMZBGHVZFB-NSHDSACASA-N |
| IUPAC InChI | InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3/t11-/m0/s1 |
| IUPAC Name | methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylate |
| Common Name | Methyl(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate |
| Canonical SMILES (Daylight) | COC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2 |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 178928 |
| ChemSpider ID | 654106 |
| ChEMBL ID | 358326 |
| 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 | 14 days, 15:06:31 (hh:mm:ss) |
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