Molecule Type | heteromolecule |
Residue Name (RNME) | 5QKL |
Formula | C23H26ClN7O3 |
IUPAC InChI Key | VDAWETPQHORFMR-BHWOMJMDSA-N |
IUPAC InChI | InChI=1S/C23H28ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h5-8,10,12,16-17,27,32H,2-4,9,11,13-14H2,1H3,(H,28,33)/t16-,17?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1CCCN1[C]1=[N]=C[C@H](C(=[N]=1)NCc1ccc(c(c1)Cl)OC)C(=O)NC[C]1=[N]=CCC=[N]=1 |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313548 |
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 | 0:04:34 (hh:mm:ss) |
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