Molecule Type | heteromolecule |
Residue Name (RNME) | _VKA |
Formula | C21H25N5O2 |
IUPAC InChI Key | OWTQYERYTUKZDC-LSLKUGRBSA-N |
IUPAC InChI | InChI=1S/C21H26N5O2/c1-13(4-2-8-22)25-18-11-15(10-14-5-3-9-24-20(14)18)21(28)26-16-6-7-17(23)19(27)12-16/h3,5-7,9-14,25,27H,2,4,8,22-23H2,1H3,(H,26,28)/t13-,14?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCC[C@@H](NC1=CC(=C[C@@H]2C1=[N]=CC=C2)C(=O)Nc1ccc(c(c1)O)N)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 17578 |
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 | 0:19:12 (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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