Molecule Type | heteromolecule |
Residue Name (RNME) | 0E48 |
Formula | C31H34N2O2 |
IUPAC InChI Key | DEYWJEHITJRJJM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C31H35N2O2/c1-6-17-33-26-10-8-7-9-25(26)32-28(20-11-13-21(14-12-20)29(34)35)22-18-23-24(19-27(22)33)31(4,5)16-15-30(23,2)3/h7-8,10-14,18-19H,6,9,15-17H2,1-5H3,(H,34,35) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCN1c2cc3c(cc2C(=[N]=C2C1=CC=CC2)c1ccc(cc1)C(=O)O)C(C)(C)CCC3(C)C |
Number of atoms | 69 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 886560 |
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 | 0:04:07 (hh:mm:ss) |
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