Molecule Type | amino acid |
Residue Name (RNME) | QL7A |
Formula | C36H43N8O11 |
IUPAC InChI Key | DWWCSOYEZFRLIF-BLVAWXTGSA-N |
IUPAC InChI | InChI=1S/C36H45N8O11/c37-12-4-3-7-25(34(52)44-27(15-30(47)48)33(51)40-18-29(46)41-28-16-31(49)55-36(28)54)42-35(53)26(13-19-8-10-21(45)11-9-19)43-32(50)23(38)14-20-17-39-24-6-2-1-5-22(20)24/h1-2,5-6,8-11,17,23,25-28,39,45H,3-4,7,12-16,18,38H2,37H3,(H,40,51)(H,41,46)(H,42,53)(H,43,50)(H,44,52)(H,47,48)/t23-,25-,26-,27-,28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1OC(=O)[C@H](C1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2c1cccc2 |
Number of atoms | 98 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 598195 |
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 | 5:28:14 (hh:mm:ss) |
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