Molecule Type | heteromolecule |
Residue Name (RNME) | 8JUQ |
Formula | C41H44N5O8 |
IUPAC InChI Key | QVGIHXPHKZVEFQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C41H45N5O8/c1-44(2)18-20-46(3,4)19-10-6-9-13-38(48)42-35-16-14-28(25-33(35)40(49)50)29-15-17-36-34(26-29)41(51)54-39(43-36)31-22-30(23-32(24-31)45(52)53)37(47)21-27-11-7-5-8-12-27/h5,7-8,11-12,14-17,22-26,34H,6,9-10,13,18-21H2,1-4H3,(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)Cc1ccccc1)(C)C)C |
Number of atoms | 98 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 302571 |
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 | 0:10:18 (hh:mm:ss) |
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