Molecule Type | heteromolecule |
Residue Name (RNME) | BHWF |
Formula | C25H36N5O2 |
IUPAC InChI Key | FSBLQVHVTOGAQO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C25H37N5O2/c1-2-3-4-5-6-7-11-30-18-22-13-23(19-30)17-29-25(32)27-15-21-10-8-9-20(12-21)14-26-24(31)28-16-22/h8-10,12,18-19H,2-7,11,13-17H2,1H3,(H2,26,28,31)(H2,27,29,32) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCN1C=C2CNC(=O)NCc3cccc(CNC(=O)NCC(=C1)C2)c3 |
Number of atoms | 68 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250793 |
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 | 0:03:46 (hh:mm:ss) |
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