Molecule Type | heteromolecule |
Residue Name (RNME) | 86E9 |
Formula | C32H21N3O3 |
IUPAC InChI Key | YGOKXOLKMVYFFW-KMKVIZFGSA-N |
IUPAC InChI | InChI=1S/C32H22N3O3/c36-29(30-33-23-11-5-6-12-24(23)34-30)17-13-15-18(16-14-17)35-31(37)27-25-19-7-1-2-8-20(19)26(28(27)32(35)38)22-10-4-3-9-21(22)25/h1-11,13-16,25-28,33H,12H2/t25-,26+,27-,28+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1N(c2ccc(cc2)C(=O)C2=[N]=C3C(=CC=CC3)N2)C(=O)[C@@H]2[C@H]1[C@@H]1c3ccccc3[C@H]2c2c1cccc2 |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 550047 |
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 | 0:04:08 (hh:mm:ss) |
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