Molecule Type | heteromolecule |
Residue Name (RNME) | 4P2K |
Formula | C40H53NO7 |
IUPAC InChI Key | KHHXRRZAVUYVPG-PPCKEQPJSA-N |
IUPAC InChI | InChI=1S/C40H53NO7/c1-9-10-11-15-28(5)37(43)47-22-23-48-39(45)34-29(6)41-32-24-40(7,8)25-33(42)36(32)35(34)30-16-18-31(19-17-30)38(44)46-21-20-27(4)14-12-13-26(2)3/h13,16-20,35,41H,5,9-12,14-15,21-25H2,1-4,6-8H3/b27-20-/t35-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCC(=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)CC(C2)(C)C |
Number of atoms | 101 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371252 |
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 | 0:16:22 (hh:mm:ss) |
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