Molecule Type | heteromolecule |
Residue Name (RNME) | 0N8H |
Formula | C21H23Cl2N5O2 |
IUPAC InChI Key | OTBLOGIBMXZRKI-INIZCTEOSA-N |
IUPAC InChI | InChI=1S/C21H24Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-8,10-11,16,25-26,29H,9,12-13H2,1-2H3/t16-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H](CN(C)C)COc1ccc(cc1)N[C]1=[N]=CCC(=[N]=1)Nc1cc(Cl)ccc1Cl |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313535 |
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 | 0:03:13 (hh:mm:ss) |
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