Molecule Type | heteromolecule |
Residue Name (RNME) | B55X |
Formula | C22H29N7O2 |
IUPAC InChI Key | VFCIBPRBCZBLAB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15,23,26H,2-6,10-12H2,1H3,(H,24,31)(H,29,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCNC(=O)c1cccc(NC(=O)CCCCCNC2=[N]=[CH]=[N]=C3C2=[N]=CN3)c1 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313651 |
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 | 0:07:50 (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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