Molecule Type | heteromolecule |
Residue Name (RNME) | BXHD |
Formula | C55H75NO7 |
IUPAC InChI Key | BBDQWDOXWGAQGQ-KPPJNADASA-N |
IUPAC InChI | InChI=1S/C55H75NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-42(5)53(58)62-36-37-63-55(60)50-43(6)56-48-38-47(44-28-22-20-23-29-44)39-49(57)52(48)51(50)45-30-32-46(33-31-45)54(59)61-35-34-41(4)26-24-25-40(2)3/h20,22-23,25,28-34,47,51,56H,5,7-19,21,24,26-27,35-39H2,1-4,6H3/b41-34-/t47-,51-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)C(=O)C[C@H](C2)c1ccccc1 |
Number of atoms | 138 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371341 |
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 | 0:30:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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