Molecule Type | heteromolecule |
Residue Name (RNME) | ZIGH |
Formula | C41H44N5O9 |
IUPAC InChI Key | IQHKXMKEZPCVLG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C41H45N5O9/c1-44(2)18-20-46(3,4)19-10-6-9-13-38(48)42-35-16-14-27(24-33(35)40(49)50)28-15-17-36-34(25-28)41(51)55-39(43-36)30-21-29(22-31(23-30)45(52)53)37(47)26-54-32-11-7-5-8-12-32/h5,7-8,11-12,14-17,21-25,28H,6,9-10,13,18-20,26H2,1-4H3,(H,42,48)(H,49,50) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(CC[N](CCCCCC(=O)Nc1ccc(cc1C(=O)O)[C@@H]1C=CC2=[N]=C(OC(=O)C2=C1)c1cc(cc(c1)N(=O)=O)C(=O)COc1ccccc1)(C)C)C |
Number of atoms | 99 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 302574 |
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 | 0:16:47 (hh:mm:ss) |
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