Molecule Type | heteromolecule |
Residue Name (RNME) | O81E |
Formula | C18H23FNO2 |
IUPAC InChI Key | KJPGJJHGNMCWBY-QILLFSRXSA-N |
IUPAC InChI | InChI=1S/C18H23FNO2/c19-8-10-20-9-7-18-6-2-1-3-14(18)16(20)17(22)13-5-4-12(21)11-15(13)18/h4-5,11,14,16,20-21H,1-3,6-10H2/t14-,16-,18+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FCC[NH]1CC[C@@]23[C@H]([C@H]1C(=O)c1c3cc(cc1)O)CCCC2 |
Number of atoms | 45 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1769321 |
ChEMBL ID | 48816 |
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 | 1:49:54 (hh:mm:ss) |
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