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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 | amino acid |
Residue Name (RNME) | 9BPY |
Formula | C464N130O149S24 |
IUPAC InChI Key | QYZCSMDMQWSLCF-MQWMKHFBSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCCO/C/1=N\[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1/N=[C](\N\CCC[C@H](/N=[C](\O)/[C@H](C)/N=[C](\O)/[C@H](CO)/N=[C](\O)/[C@@H](/N=[C](\O)/[C@H](CO)/N=[C](\O)/C(=[N]=[C](=O)C/N=[C](\O)/[C@H](CS)/N=[C](\O)/C(=[N]=[C](=O)[C@H](CO)/N=[C](\O)/[C@@H](/N=[C](/O)\[C@H]2N(C(=O)C/N=[C](\O)/C(=[N]=C3[C@@H](/N=[C](\O)/C(=[N]=[C](=O)[C@H]4N(C(=O)[C@@H](/N=[C](\O)/[C@@H](/N=[C](\O)/C/N=[C](\O)/[C@@H](/N=[C](\O)/C(=[N]=[C](=O)C1)CO)CC(C)C)CS)CS)CCC4)CS)CCCO3)CS)CCC2)CO)CS)CO)[C@H](O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]1[C@@]2([C@]1(OO2)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1[C@@H](C)C/N=[C](/O)\C[C@H](/N=[C](\O)/[C@@H](/N=[C](\O)/[C@@H](/N=[C](\O)/C(=[N]=[C]1=O)CO)CS)[C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](N2[C@@]1(O)CCC[C@H]2C(=O)N[C@H]1[C@H]([C@]1(O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H]1[C@H]([C@]1(O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@H]([C@H]1C(=O)N[C@H](C(=O)/N=C(\C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)/N=C(\C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CS)[C@H](CC)C)CCCN=C(N)N)CS)CS)/CS)C)[C@H](O)C)Cc1ccc(cc1)O)C(C)C)/CCCN=C(N)N)CC(C)C)CC)CCC(=O)O)CS)CO)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@H](O)C)CS)CC)C)CCC(=O)N)[C@H](CC)C)[C@H](O)C)C(C)C)CCC(=O)O)CO)[C@H](CC)C)CCC(=O)N)CO)C)CO)C)[C@H](CC)C)CC(C)C)CS)\N)CC(C)C)[C@H](O)C)Cc1ccc(cc1)O)CS)CO)CS)CS)CO)CS)CS)CCC)N[C@@]1(O)[C@H]2[C@@H]1N(CC2)C(=O)[C@@H](/N=C/1\OSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCOC(=N2)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)N)CO)CS)CS)CO)/[C](/O)=N/[C@@H](C)/[C](=N/[C@H]([C](=[N]=C(/[C](=N/[C@H]1CO)/O)CCC)=O)[C@H](O)C)/O)CS |
Number of atoms | 767 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545871 |
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.