Formula | C8H5O7 |
MW | 213.12 |
InChIKey | WHGVLEMQINVDLH-CSECLDCWNA-K |
Entry_Date | 2023-11-01 |
Net_Charge | -3 |
Number_Atoms | 23 |
Number_Heavy_Atoms | 15 |
Number_Rings | 0 |
Number_Bonds | 22 |
Rotat_Bonds | 9 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.42 |
logP | -0.6282 |
PSA | 128.97 |
MR | 45.6114 |
ABS | 0.56 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -218.63361 |
PM7_Total_Energy_ev | -3115.40058 |
PM7_Electronic_Energy_ev | -14881.33886 |
PM7_Dipole_Debye | 5.08269 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | 0.719 |
PM7_LUMO_Energy_ev | 8.897 |
PM7_COSMO_Area_square_ang | 225.23 |
PM7_COSMO_Volue_cubic_ang | 230.47 |
PM7_Electron_Affinity_ev | -8.897 |
PM7_Ionization_Energy_ev | -0.719 |
PM7_Energy_Gap_ev | 8.178 |
PM7_Global_Hardness_ev | 4.089 |
PM7_Global_Softness_ev | 0.24455857177794083 |
PM7_Chemical_Potential_ev | 4.808 |
PM7_Electronigativity_ev | -4.808 |
PM7_Back_Donation_Energy_ev | -1.02225 |
PM7_Electrophilicity_ev | 2.826713621912448 |
OPENEYE_Name | (~{E},2~{R})-5-oxopent-3-ene-1,2,5-tricarboxylate |
SMILES | C(=CC(=O)C(=O)[O-])C(C(=O)[O-])CC(=O)[O-] |
Canonical_SMILES | OC(=O)C[C@@H](C(=O)O)/C=C/C(=O)C(=O)O |
InChI | 1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/fC8H5O7/q-3 |
InChI_3D | 1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/b2-1+/t4-/m0/s1 |
AuxInfo | 1/1/N:1,2,8,3,4,7,5,6,12,11,15,9,13,10,14/E:(10,11)(12,13)(14,15)/F:m/E:m/rA:20cCCCCCCCCOOOOO-O-O-HHHHH/rB:w1;s1;s2;s3;s4;;s3s7;d5;d6;d7;d4;s5;s6;s7;s1;s2;s3;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.366,1.366,0;-.5,-2.5981,0;-1.5,2.5981,0;-1,1.7321,0;.366,2.366,0;-1.5,-2.5981,0;-2.5,2.5981,0;1,-1.7321,0;1.2321,.866,0;0,-3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0; |
Duplicates | ChEBI2040_t1;ChEBI12113_t1;ChEBI15376_t1;ChEBI47959_t1;ChEBI47960_t1;ChEBI47961_t1;ChEBI57568_s0;ChEBI87491 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2040_t1.sdf |