Molecule Type | heteromolecule |
Residue Name (RNME) | 2TEA |
Formula | C33H33N6O9 |
IUPAC InChI Key | XEQKJCOPEIDOLL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C33H34N6O9/c40-30(4-2-1-3-12-39-13-9-36(10-14-39)11-15-39)34-28-7-5-21(18-26(28)32(41)42)22-6-8-29-27(19-22)33(43)48-31(35-29)23-16-24(37(44)45)20-25(17-23)38(46)47/h5-8,16-20,22H,1-4,9-15H2,(H,34,40)(H,41,42) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1ccc(cc1C(=O)O)[C@@H]1C=CC2=[N]=C(OC(=O)C2=C1)c1cc(cc(c1)N(=O)=O)N(=O)=O)CCCCC[N@]12CCN(CC1)CC2 |
Number of atoms | 81 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 302651 |
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 | 0:10:17 (hh:mm:ss) |
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