Molecule Type | heteromolecule |
Residue Name (RNME) | CZ9W |
Formula | C17H14Cl2N5O3 |
IUPAC InChI Key | IGXQJWPQGIOPDL-CYBMUJFWSA-N |
IUPAC InChI | InChI=1S/C17H16Cl2N5O3/c1-8-5-9(2)21-16(20-8)23-17-22-14(25)7-13(15(26)27)24(17)12-4-3-10(18)6-11(12)19/h3-4,6,13,23H,5,7H2,1-2H3,(H,26,27)/t13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@H]1C[C](=O)=[N]=C(N1c1ccc(cc1Cl)Cl)N[C]1=[N]=C(C)CC(=[N]=1)C |
Number of atoms | 41 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1572426 |
ChEMBL ID | 1306037 |
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 | 4:08:03 (hh:mm:ss) |
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