Molecule Type | heteromolecule |
Residue Name (RNME) | PBGN |
Formula | C23H18ClFN2O4 |
IUPAC InChI Key | JKORJHDKCLTAES-GICMACPYSA-N |
IUPAC InChI | InChI=1S/C23H19ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-15H,1-2H3/t14-,15?/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cl[C@@H]1C=CC2=[N]=C(OC2=C1)Oc1ccc(cc1)O[C@@H](C(=O)N(c1ccccc1F)C)C |
Number of atoms | 49 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1671283 |
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 | 5:04:06 (hh:mm:ss) |
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