ChEBI191087_s0 (104948) |
Formula | C10H12O8 |
MW | 260.2 |
InChIKey | ZPAKUZKMGJJMAA-MJWGKZGDNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 18 |
Number_Rings | 1 |
Number_Bonds | 30 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 4 |
ONatoms | 8 |
HB_Donor | 4 |
HB_Acceptor | 8 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -3.35 |
logP | -0.4166 |
PSA | 149.2 |
MR | 55.1572 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -361.3307 |
PM7_Total_Energy_ev | -3754.45129 |
PM7_Electronic_Energy_ev | -23654.47954 |
PM7_Dipole_Debye | 5.90866 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.12 |
PM7_LUMO_Energy_ev | 0.461 |
PM7_COSMO_Area_square_ang | 235.9 |
PM7_COSMO_Volue_cubic_ang | 276.35 |
PM7_Electron_Affinity_ev | -0.461 |
PM7_Ionization_Energy_ev | 11.12 |
PM7_Energy_Gap_ev | 11.581 |
PM7_Global_Hardness_ev | 5.7905 |
PM7_Global_Softness_ev | 0.17269665831966152 |
PM7_Chemical_Potential_ev | -5.3295 |
PM7_Electronigativity_ev | 5.3295 |
PM7_Back_Donation_Energy_ev | -1.447625 |
PM7_Electrophilicity_ev | 2.4526008332613762 |
OPENEYE_Name | (1~{S},2~{R},4~{S},5~{R})-cyclohexane-1,2,4,5-tetracarboxylic acid |
SMILES | C(=O)(C1CC(C(CC1C(=O)O)C(=O)O)C(=O)O)O |
Canonical_SMILES | OC(=O)[C@@H]1C[C@H](C(=O)O)[C@@H](C[C@@H]1C(=O)O)C(=O)O |
InChI | 1/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/f/h11,13,15,17H |
InChI_3D | 1S/C10H12O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t3-,4+,5+,6- |
AuxInfo | 1/1/N:5,6,7,8,9,10,1,2,3,4,11,15,12,16,13,17,14,18/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14,15,16,17,18)/gE:(1,2,3,4)/F:5,6,7,8,9,10,1,2,3,4,15,11,16,12,17,13,18,14/E:(1,2)(3,4,5,6)(7,8,9,10)(11,13,15,17)(12,14,16,18)/rA:30cCCCCCCCCCCOOOOOOOOHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s3s6s7;s4s6s8;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s15;s16;s17;s18;/rC:1.1236,-1.3417,0;-2.5903,1.1954,0;2.5912,.7997,0;-1.1275,3.3488,0;-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.7807,-2.281,0;-3.2346,1.9602,0;3.2333,.0331,0;-.7873,4.2891,0;2.1086,-1.169,0;-2.9305,.2551,0;2.9341,1.7391,0;-2.112,3.1732,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.0404,1.9719,0;1.0376,.0273,0;.3221,2.3928,0;2.4296,-1.5523,0;-3.4227,.1673,0;3.4266,1.8254,0;-2.4341,3.5556,0; |
Duplicates | ChEBI191087_s0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191087_s0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191087_s0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191087_s0.sdf |