Molecule Type | heteromolecule |
Residue Name (RNME) | 0BY8 |
Formula | C21H26N5O4 |
IUPAC InChI Key | CCYUCYHQJQXFHO-LWKPJOBUSA-N |
IUPAC InChI | InChI=1S/C21H27N5O4/c1-2-30-20(29)12-17(15-4-3-11-24-13-15)26-19(28)10-9-18(27)25-16-7-5-14(6-8-16)21(22)23/h3-8,11,13,15,17H,2,9-10,12,22-23H2,1H3,(H,25,27)(H,26,28)/t15?,17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C[C@@H]([C@H]1C=CC=[N]=C1)NC(=O)CCC(=O)Nc1ccc(cc1)C(=[NH2])N |
Number of atoms | 56 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 444962 |
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 | 0:03:10 (hh:mm:ss) |
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