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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | OV2M |
Formula | C250H190Cl4N35O65 |
IUPAC InChI Key | VWWHOJAPGOYMEP-REVUMELZSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [CH3-3][N-][C-](C(=O)[N-][C-]1/[C](/O)=[N-]/[C-]([CH2-2]C(=O)[NH2-2])/[C](/O)=[N-]/[C-]2C3=[C-]C(=C(C(=[C-]3)OC3=C([C-]=C([C-]1[O-])[C-]=[C-]3)Cl)O[C-]1O[C-]([CH2-2][O-])[C-]([C-]([C-]1O[C-]1O[C-]([CH3-3])[C-]([C@@]([CH2-2]1)([CH3-3])[N-]C(=O)[CH2-2][CH2-2][C@@]([C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-3][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C1=[C-][C-]=C([C-]=[C-]1)[CH2-2][CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-]([C@]([CH2-2][CH2-2]C(=O)[N-][C@@]1([CH3-3])[CH2-2][C-](O[C-]3[C-](O[C-]([C-]([C-]3[O-])[O-])[CH2-2][O-])OC3=C4[C-]=C5[C-]=C3OC3=C(Cl)[C-]=C([C-]=[C-]3)[C-]([O-])[C-](/[C](=[N-]/[C-](/[C](=[N-]/[C-]5/[C](/O)=[N-]/[C-]3/[C](/O)=[N-]\[C-]([C-](C5=[C-][C-]=C(O4)C(=[C-]5)Cl)[O-])/[C](/O)=[N-]/[C-](C4=C(C5=[C-]C3=[C-][C-]=C5[O-])C(=[C-]C(=[C-]4)[O-])[O-])C(=O)[O-])/O)[CH2-2]C(=O)[NH2-2])/O)[N-]C(=O)[C-]([CH2-2][C-]([CH3-3])[CH3-3])[N-][CH3-3])O[C-]([C-]1[O-])[CH3-3])(C#N)[CH3-3])C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][C-](C(=O)[N-][C-]([CH3-3])[CH3-3])[CH2-2][CH2-2]C1=[C-][C-]=[C-][C-]=[C-]1)(C#N)[CH3-3])[O-])[O-])[O-])OC1=[C-][C-]=C([C-]=C1Cl)[C-]([C-]1/[N-]=[C](/O)\[C-](/[N-]=[C]/2\O)C2=[C-][C-]=C(C(=[C-]2)C2=C([C-](/[N-]=[C]/1\O)C(=O)[O-])[C-]=C([C-]=C2[O-])[O-])[O-])[O-])[CH2-2][C-]([CH3-3])[CH3-3] |
Number of atoms | 544 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 611953 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.