Molecule Type | heteromolecule |
Residue Name (RNME) | 8BZT |
Formula | C20H25BF2N5O |
IUPAC InChI Key | RKYRNQQRPXAGEL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H26BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,24,26H,8,10,12-14H2,1-2H3,(H,25,29) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[NH](CCNC(=O)CCc1ccc2n1[B](F)(F)n1c(C2)ccc1c1[nH]ccc1)C |
Number of atoms | 54 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 358455 |
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 | 0:09:50 (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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