Molecule Type | heteromolecule |
Residue Name (RNME) | 79L5 |
Formula | C24H35NO |
IUPAC InChI Key | JHDGGIDITFLRJY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3 |
IUPAC Name | 1-(6-dimethylaminonaphthalen-2-yl)dodecan-1-one |
Common Name | 6-Dodecanoyl-2-dimethylaminonaphthalene |
Canonical SMILES (Daylight) | CCCCCCCCCCCC(=O)c1ccc2c(c1)ccc(c2)N(C)C |
Number of atoms | 61 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247060 |
ChemSpider ID | 94733 |
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 | 0:03:06 (hh:mm:ss) |
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