Molecule Type | heteromolecule |
Residue Name (RNME) | P72F |
Formula | C17H21NO2S |
IUPAC InChI Key | BCUGTGMYTMRNGO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H21NO2S/c1-12-4-5-15(21-12)11-18-7-6-13-8-16(19-2)17(20-3)9-14(13)10-18/h4-5,8-9H,6-7,10-11H2,1-3H3 |
IUPAC Name | 6,7-dimethoxy-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline |
Common Name | |
Canonical SMILES (Daylight) | COc1cc2CN(CCc2cc1OC)Cc1ccc(s1)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572458 |
ChEMBL ID | 1306910 |
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 | 1:58:24 (hh:mm:ss) |
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