Molecule Type | heteromolecule |
Residue Name (RNME) | EYEG |
Formula | C39H43N6O8 |
IUPAC InChI Key | XPYRLQNCLCBNKA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C39H44N6O8/c1-42(2)17-19-45(3,4)18-9-5-6-10-36(47)40-33-13-11-26(23-31(33)38(48)49)27-12-14-34-32(24-27)39(50)53-37(41-34)29-20-28(21-30(22-29)44(51)52)35(46)25-43-15-7-8-16-43/h7-8,11-16,20-24,27H,5-6,9-10,17-19,25H2,1-4H3,(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)Cn1cccc1)(C)C)C |
Number of atoms | 96 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 302572 |
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 | 0:06:14 (hh:mm:ss) |
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