Molecule Type | heteromolecule |
Residue Name (RNME) | 4CBV |
Formula | C27H24Cl2N4 |
IUPAC InChI Key | XIEUGIOSTGKSDY-JTYGNKISSA-N |
IUPAC InChI | InChI=1S/C27H26Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-14,16-17,23,26,31,33H,15H2,1-2H3/b30-24+/t23-,26?/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(C)/N=C/1\C=C2C(=[N]=C3[C@H]([NH]2c2ccc(cc2)Cl)C=CC=C3)C[C@H]1Nc1ccc(cc1)Cl |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307320 |
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 | 0:04:05 (hh:mm:ss) |
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