Molecule Type | heteromolecule |
Residue Name (RNME) | 6LWQ |
Formula | C32H28FN3O3 |
IUPAC InChI Key | BLQJNYNDXWJQNB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H28FN3O3/c33-26-12-9-22(10-13-26)14-15-36-31(38)27-6-3-7-28(30(27)32(36)39)34-16-18-35(19-17-34)29(37)21-23-8-11-24-4-1-2-5-25(24)20-23/h1-13,20H,14-19,21H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1ccc2c(c1)cccc2 |
Number of atoms | 67 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 610382 |
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 | 0:03:04 (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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