Molecule Type | heteromolecule |
Residue Name (RNME) | 4HA8 |
Formula | C14H17NO |
IUPAC InChI Key | VDIDWYVYQADTCC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H17NO/c1-11-4-5-12(2)15(11)10-13-6-8-14(16-3)9-7-13/h4-9H,10H2,1-3H3 |
IUPAC Name | 1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole |
Common Name | 1-(4-Methoxybenzyl)-2,5-dimethyl-1H-pyrrole |
Canonical SMILES (Daylight) | COc1ccc(cc1)Cn1c(C)ccc1C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248059 |
ChemSpider ID | 771680 |
ChEMBL ID | 1574878 |
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 days, 11:31:25 (hh:mm:ss) |
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