Molecule Type | heteromolecule |
Residue Name (RNME) | 99F2 |
Formula | C4H6O6 |
IUPAC InChI Key | FEWJPZIEWOKRBE-JCYAYHJZSA-N |
IUPAC InChI | InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 |
IUPAC Name | (2R,3R)-2,3-dihydroxybutanedioic acid |
Common Name | L-(+)-Tartaricacid |
Canonical SMILES (Daylight) | O[C@H]([C@H](C(=O)O)O)C(=O)O |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 31488 |
ChemSpider ID | 392277 |
ChEMBL ID | 1236315 |
PDB hetId | TLA |
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 | 3:58:13 (hh:mm:ss) |
The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.
Molid | Formula | Iupac | Atoms | Charge | Curation | Δ Qm Optimized Energy (kJ.mol-1) > | Compare |
---|---|---|---|---|---|---|---|
31488 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB | 0.000 | Compare with |
1225026 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB | 0.104 | Compare with |
1173959 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB | 2.715 | Compare with |
369789 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB | 13.343 | Compare with |
351940 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB | 21.125 | Compare with |
Molid > | Formula | Iupac | Atoms | Charge | Curation |
---|---|---|---|---|---|
9144 | C4H4O6 | - | 14 | -2 | ATB |
35465 | C4H5O6 | (2R,3R)-2,3-dihydrox ... | 15 | -1 | ATB |
351940 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB |
369789 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB |
573794 | C4H4O6 | - | 14 | -2 | ATB |
579248 | C4H4O6 | (2R,3R)-2,3-dihydrox ... | 14 | -2 | ATB |
579254 | C4H4O6 | (2R,3R)-2,3-dihydrox ... | 14 | -2 | ATB |
579269 | C4H4O6 | (2R,3R)-2,3-dihydrox ... | 14 | -2 | ATB |
579292 | C4H5O6 | (2R,3R)-2,3-dihydrox ... | 15 | -1 | ATB |
579321 | C4H3O6 | (2R,3R)-2,3-dihydrox ... | 13 | -3 | ATB |
712558 | C4H4O6 | (2R,3R)-2,3-dihydrox ... | 14 | -2 | ATB |
811339 | C4H3O6 | (2R,3R)-2,3-dihydrox ... | 13 | -3 | ATB |
1173959 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB |
1225026 | C4H6O6 | (2R,3R)-2,3-dihydrox ... | 16 | 0 | ATB |
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