Molecule Type | heteromolecule |
Residue Name (RNME) | 6E0A |
Formula | C25H19BF2N4O2 |
IUPAC InChI Key | LRJORBKWZRJJQD-BVLOHSEZSA-N |
IUPAC InChI | InChI=1S/C25H22BF2N4O2/c27-26(28)33-24(11-5-20-1-7-22(8-2-20)31-15-13-29-18-31)17-25(34-26)12-6-21-3-9-23(10-4-21)32-16-14-30-19-32/h1-5,7-14,17-19H,6,15-16H2/b11-5+,25-12- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | F[B]1(F)O/C(=C\Cc2ccc(cc2)N2C=[N]=CC2)/C=C(O1)/C=C/c1ccc(cc1)N1C=[N]=CC1 |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 615276 |
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 | 0:03:02 (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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