Molecule Type | heteromolecule |
Residue Name (RNME) | NHCJ |
Formula | C29H29N2O3 |
IUPAC InChI Key | OWDUBFATLSAXLX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C29H30N2O3/c1-2-18-30-29(34)23-12-14-25(15-13-23)31-20-24(11-8-21-6-4-3-5-7-21)26-19-22(9-16-27(26)31)10-17-28(32)33/h3-7,9,12-16,19-20H,2,8,10-11,17-18H2,1H3,(H,30,34)(H,32,33) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCNC(=O)c1ccc(cc1)n1cc(c2c1ccc(c2)CCC(=O)O)CCc1ccccc1 |
Number of atoms | 63 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 568870 |
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 | 0:05:06 (hh:mm:ss) |
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