Molecule Type | heteromolecule |
Residue Name (RNME) | BEBU |
Formula | C47H67BF2N7O2 |
IUPAC InChI Key | VLYMCPMVZQAGMC-XBHOZZQKSA-N |
IUPAC InChI | InChI=1S/C47H72BF2N7O2/c1-8-11-12-18-29-58-31-32-59-30-27-51-26-16-13-17-28-55-34-38(53-54-55)20-19-21-40-45-35(4)37(9-2)33-56(45)48(49,50)57-43(39(10-3)36(5)46(40)57)24-25-44-47(6,7)41-22-14-15-23-42(41)52-44/h14-15,22-23,25-26,33,40,51-52,54H,8-13,16-21,24,27-32,34H2,1-7H3/b44-25-,51-26+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCOCCOCC/[NH]=C/CCCCN1NN=C(C1)CCC[C@H]1c2c(C)c(cn2[B](n2c1c(C)c(c2C/C=C/1\Nc2c(C1(C)C)cccc2)CC)(F)F)CC |
Number of atoms | 126 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1734322 |
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 | 1:54:08 (hh:mm:ss) |
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