Molecule Type | amino acid |
Residue Name (RNME) | QXXP |
Formula | C28H42N6O16 |
IUPAC InChI Key | MPHSHASTLQMGQS-DUQPFJRNSA-N |
IUPAC InChI | InChI=1S/C28H42N6O16/c1-13(35)30-14(24(41)42)4-9-20(37)32-16(26(45)46)6-11-22(39)34-18(28(49)50)7-12-23(40)33-17(27(47)48)5-10-21(38)31-15(25(43)44)3-8-19(36)29-2/h14-18H,3-12H2,1-2H3,(H,29,36)(H,30,35)(H,31,38)(H,32,37)(H,33,40)(H,34,39)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)/t14-,15-,16-,17-,18-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C |
Number of atoms | 92 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 24739 |
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 | 6:30:10 (hh:mm:ss) |
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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.
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