Molecule Type | heteromolecule |
Residue Name (RNME) | U6M7 |
Formula | C39H50N6O8 |
IUPAC InChI Key | WELRZIWMJLPXHQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C39H51N6O8/c1-42(2)17-20-45(6,7)18-10-8-9-11-36(47)40-33-14-12-26(24-31(33)38(48)49)27-13-15-34-32(25-27)39(50)53-37(41-34)29-21-28(22-30(23-29)43(51)52)35(46)16-19-44(3,4)5/h12-15,21-25,27H,8-11,16-20H2,1-7H3,(H,40,47)(H,48,49) |
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)CC[N](C)(C)C)(C)C)C |
Number of atoms | 103 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 302579 |
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 | 0:07:50 (hh:mm:ss) |
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