Molecule Type | heteromolecule |
Residue Name (RNME) | EDCT |
Formula | C17H13F2N5O3 |
IUPAC InChI Key | SFRYMPAKEVRZNJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13F2N5O3/c1-27-15(26)9-5-7-10(8-6-9)21-17-22-16(20)24(23-17)14(25)13-11(18)3-2-4-12(13)19/h2-8H,20H2,1H3,(H,21,23) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)c1ccc(cc1)N[C]1=NN(C(=[N]=1)N)C(=O)c1c(F)cccc1F |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182259 |
ChEMBL ID | 1287940 |
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 | 4:04:12 (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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