Molecule Type | heteromolecule |
Residue Name (RNME) | EENA |
Formula | C34H37N9O7S |
IUPAC InChI Key | NKPVLMOALJMVIK-HYGDJYMCSA-N |
IUPAC InChI | InChI=1S/C34H39N9O7S/c1-42(24-12-8-22(9-13-24)5-3-2-4-21-6-10-23(35)11-7-21)15-14-37-34(51)38-16-25-29(48-17-26(44)45)30(49-18-27(46)47)33(50-25)43-20-41-28-31(36)39-19-40-32(28)43/h2-13,19-20,25,29-30,33H,14-18,35-36H2,1H3,(H,44,45)(H,46,47)(H2,37,38,51)/b4-2+,5-3+/t25-,29-,30-,33-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CO[C@@H]1[C@@H](CNC(=S)NCCN(c2ccc(cc2)/C=C/C=C/c2ccc(cc2)N)C)O[C@H]([C@@H]1OCC(=[O-])O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O |
Number of atoms | 88 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 336064 |
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 | 0:12:07 (hh:mm:ss) |
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