Molecule Type | heteromolecule |
Residue Name (RNME) | W18I |
Formula | C16H22NO3 |
IUPAC InChI Key | MXKPYPKMLCKGBA-AWEZNQCLSA-N |
IUPAC InChI | InChI=1S/C16H23NO3/c1-3-4-5-6-7-14(16(19)20)17-15(18)13-10-8-12(2)9-11-13/h8-11,14H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)C |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1734393 |
ChEMBL ID | 1704330 |
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 | 1:03:57 (hh:mm:ss) |
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