Molecule Type | heteromolecule |
Residue Name (RNME) | 24RW |
Formula | C43H66N5O2 |
IUPAC InChI Key | SQESDXBCYMIWQI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C43H67N5O2/c1-8-9-10-11-12-13-14-15-16-23-28-46-32-38(34-47(42(2,3)4)40(49)44-30-36-24-19-17-20-25-36)29-39(33-46)35-48(43(5,6)7)41(50)45-31-37-26-21-18-22-27-37/h17-22,24-27,32-33H,8-16,23,28-31,34-35H2,1-7H3,(H,44,49)(H,45,50) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCN1C=C(CC(=C1)CN(C(C)(C)C)C(=O)NCc1ccccc1)CN(C(C)(C)C)C(=O)NCc1ccccc1 |
Number of atoms | 116 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 250796 |
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 | 0:18:58 (hh:mm:ss) |
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