Molecule Type | heteromolecule |
Residue Name (RNME) | D85Y |
Formula | C21H16NO4 |
IUPAC InChI Key | CMAMTXWAMDNQKU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H17NO4/c1-26-17-10-7-15(8-11-17)20(23)22-19-13-16(9-12-18(19)21(24)25)14-5-3-2-4-6-14/h2-13H,1H3,(H,22,23)(H,24,25) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)C(=O)Nc1cc(ccc1C(=O)O)c1ccccc1 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1734363 |
ChEMBL ID | 1703815 |
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 | 2:58:26 (hh:mm:ss) |
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