Molecule Type | heteromolecule |
Residue Name (RNME) | Z0UB |
Formula | C44H28N4 |
IUPAC InChI Key | CJSMTCBDEJUQIY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C44H29N4/c1-3-13-29(14-4-1)43-35-19-7-10-20-38(35)45-44(46-43)48-40-22-12-9-18-34(40)37-28-31(24-26-42(37)48)30-23-25-41-36(27-30)33-17-8-11-21-39(33)47(41)32-15-5-2-6-16-32/h1-19,21-28H,20H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc(cc1)C1=[N]=[C](=[N]=C2C1=CC=CC2)n1c2ccc(cc2c2c1cccc2)c1ccc2c(c1)c1ccccc1n2c1ccccc1 |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458889 |
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 | 0:05:07 (hh:mm:ss) |
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