Molecule Type | heteromolecule |
Residue Name (RNME) | 4D81 |
Formula | C21H23N2O6 |
IUPAC InChI Key | DGCHTQCAXGILBS-RJPUVWTNSA-N |
IUPAC InChI | InChI=1S/C21H26N2O6/c1-22-7-6-13-9-18(26-2)20(28-4)11-15(13)17(22)8-14-10-19(27-3)21(29-5)12-16(14)23(24)25/h6-7,9-13,15,17H,8H2,1-5H3/t13?,15-,17-/m1/s1 |
IUPAC Name | |
Common Name | 1-(4,5-Dimethoxy-2-nitrobenzyl)-6,7-dimethoxy-2-methylisoquinolinium |
Canonical SMILES (Daylight) | COC1=C[C@@H]2C=CN([C@@H]([C@@H]2C=C1OC)Cc1cc(OC)c(cc1N(=O)=O)OC)C |
Number of atoms | 52 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 335243 |
ChemSpider ID | 3574960 |
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 | 0:09:43 (hh:mm:ss) |
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