Molecule Type | heteromolecule |
Residue Name (RNME) | 4UYP |
Formula | C29H26ClFN4O4S |
IUPAC InChI Key | CHUCXVQXXFSUDI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H27ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,24,32,35H,11-12,16-17H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1cccc(c1)COc1ccc(cc1Cl)NC1=[N]=[CH]=[N]=C2[C@H]1C=C(C=C2)c1ccc(o1)CNCCS(=O)(=O)C |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 33206 |
ChEMBL ID | 554 |
Clinial Phase (ChEMBL) | 4 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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