Molecule Type | heteromolecule |
Residue Name (RNME) | LFFF |
Formula | C28H25N3O3 |
IUPAC InChI Key | BNFOWNAEDRIALH-BPKZHXITSA-N |
IUPAC InChI | InChI=1S/C28H25N3O3/c32-25(13-14-31-24-12-6-5-11-22(24)27(33)30-28(31)34)29-16-17-15-23-18-7-1-3-9-20(18)26(17)21-10-4-2-8-19(21)23/h1-12,17,23,26H,13-16H2,(H,29,32)(H,30,33,34)/t17-,23-,26+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(CCn1c(=O)[nH]c(=O)c2c1cccc2)NC[C@H]1C[C@@H]2c3c([C@H]1c1c2cccc1)cccc3 |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302611 |
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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