Click table to toggle details.
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) | UW9V |
Formula | C267H141N51O52C2H6 |
IUPAC InChI Key | URYNLXQEUMBLGN-XNFAWZMMSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H]1C=C[C@@H](C=C1)NCC1=[N]=C2[C](=[N]=C1)=[N]=C(NC2=O)NC(=O)[C@@]12C3=c4c5=c6c1c1C7=C8[C@@H]2[C@H]2C9=C3[C@@H]3[C@@H]%10c%11c9c9=C%12[C+]2(C2=C8[C@@H]8[C@@H]%13[C@@]7(C(=O)N)[C@@H]7C%14=c1c1c6[C+]6(C%15=C%16[C@@H]%17[C@@H]%18c(c5%15)c5=C%15[C@@H]%19[C@](C3=c45)([C@@H]3[C@H]%10[C+]4(C(=c%11c(c9)N)C[C@@H]([C@H]5[C@H]4C4=C9C%10=C%11[C@H]%20C%21=C%22C%10=C([C@H]34)[C@@H]%19C3=C%22[C@H]4C%10=C%19[C@H]3[C+]%15([C@@H]%18[C@@H](C[C@@H]%17N)[C@H]%19C(=C([C@H]%10[C@@H]3[C+]%10([C@H]4[C@H]%21[C@@H]4C%15=C%17C%18=C([C@H]7C7=C%19[C+]%14([C@@H]%14[C@H]1[C@H]([C@H]6C=C%16)[C@H](N)C[C@@H]%14[C@H]1C%19=C6C(=C4[C@@H]%10[C@H]([C@H]6C(=C1C(=O)NC1=[N]=[C]4=[N]=CC(=[N]=C4C(=O)N1)CN[C@@H]1C=C[C@H](C=C1)C(=O)C[C@H](C(=O)O)CCC(=O)O)N)C=C3)[C@H]%177)O)[C@@H]%13C1=C3[C@H]%18[C@H]([C@@]%20%15C(=O)NC4=[N]=[C]6=[N]=CC(=[N]=C6C(=O)N4)CNc4ccc(cc4)C(=O)N[C@H](C(=O)O)CCC(=O)O)[C@H]4C6=C3[C@@H](C3=C1[C+]8([C@@H]([C@@H]2[C@@H](C%12)N)C=C3C(=O)NC1=[N]=[C]2=[N]=CC(=[N]=C2C(=O)N1)CNc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)O)[C@@H](N)C[C@H]6[C@@H]1[C+]([C@H]9[C@H]5C(=C1)N)([C@@H]%114)O)O)N)C(=O)NC1=[N]=[C]2=[N]=CC(=[N]=C2C(=O)N1)CN[C@@H]1C=C[C@@H](C=C1)C(=O)N[C@H](C(=O)O)CCC(=O)O)O)C(=O)NC1=[N]=[C]2=[N]=CC(=[N]=C2C(=O)N1)CNc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)O)C(=O)N)O)O.CC |
Number of atoms | 519 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363451 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.