Molecule Type | heteromolecule |
Residue Name (RNME) | WXXZ |
Formula | C41H49N4O12 |
IUPAC InChI Key | IWIXVVAZYJOSKV-DWQWMVPESA-N |
IUPAC InChI | InChI=1S/C41H49N4O12/c1-21(34(49)24(4)35(50)26(6)40(57-27(7)48)23(3)30(56-9)13-18-46)11-10-12-22(2)41(55)43-33-28(19-42-45-16-14-44(8)15-17-45)38(53)31-29(20-47)36(51)25(5)37(52)32(31)39(33)54/h13-17,20,23,46,51-54H,1-2,4,10-12,18-19,42H2,3,5-9H3,(H,43,55)/b30-13-,40-26-/t23-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC/C=C(/[C@@H](/C(=C(/C(=O)C(=C)C(=O)C(=C)CCCC(=C)C(=O)Nc1c(C[NH2]n2ccn(cc2)C)c(O)c2c(c1O)c(O)c(c(c2C=O)O)C)\C)/OC(=O)C)C)\OC |
Number of atoms | 106 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1654297 |
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 | 0:05:45 (hh:mm:ss) |
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