Molecule Type | heteromolecule |
Residue Name (RNME) | 3TNK |
Formula | C22H28N4O2 |
IUPAC InChI Key | LUJXACLIWSSHSU-HXUWFJFHSA-N |
IUPAC InChI | InChI=1S/C22H29N4O2/c1-28-18-8-6-16(7-9-18)14-20-19-5-3-2-4-17(19)10-13-26(20)22(27)25-15-21-23-11-12-24-21/h6-9,11,20,24H,2-5,10,12-15H2,1H3,(H,25,27)/t20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)C[C@H]1N(CCC2=C1CCCC2)C(=O)NCC1=[N]=CCN1 |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545832 |
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 | 0:04:32 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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