Molecule Type | heteromolecule |
Residue Name (RNME) | JRW4 |
Formula | C23H32N5O2 |
IUPAC InChI Key | AFCPQQAOUTYLJY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C23H33N5O2/c1-2-3-4-5-9-28-16-20-11-21(17-28)15-27-23(30)25-13-19-8-6-7-18(10-19)12-24-22(29)26-14-20/h6-8,10,16-17H,2-5,9,11-15H2,1H3,(H2,24,26,29)(H2,25,27,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCN1C=C2CNC(=O)NCc3cccc(CNC(=O)NCC(=C1)C2)c3 |
Number of atoms | 62 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250791 |
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 | 0:03:07 (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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