Molecule Type | heteromolecule |
Residue Name (RNME) | RJVH |
Formula | C16H21NO3 |
IUPAC InChI Key | YKFFUEGKFJWNEF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H21NO3/c1-4-13(18)10-14(19)7-8-16(20)17-15-9-11(2)5-6-12(15)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,20) |
IUPAC Name | N-(2,5-Dimethylphenyl)-4,6-dioxooctanamide |
Common Name | |
Canonical SMILES (Daylight) | CCC(=O)CC(=O)CCC(=O)Nc1cc(C)ccc1C |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273189 |
ChEMBL ID | 1983056 |
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 | 1:18:23 (hh:mm:ss) |
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