CompChem-Database: details for selected entry

ChEBI191087_s0 (104948)

FormulaC10H12O8
MW260.2
InChIKeyZPAKUZKMGJJMAA-MJWGKZGDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms30
Number_Heavy_Atoms18
Number_Rings1
Number_Bonds30
Rotat_Bonds8
Unbranched_Chain1
Chiral_Centers4
ONatoms8
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP-3.35
logP-0.4166
PSA149.2
MR55.1572
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-361.3307
PM7_Total_Energy_ev-3754.45129
PM7_Electronic_Energy_ev-23654.47954
PM7_Dipole_Debye5.90866
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.12
PM7_LUMO_Energy_ev0.461
PM7_COSMO_Area_square_ang235.9
PM7_COSMO_Volue_cubic_ang276.35
PM7_Electron_Affinity_ev-0.461
PM7_Ionization_Energy_ev11.12
PM7_Energy_Gap_ev11.581
PM7_Global_Hardness_ev5.7905
PM7_Global_Softness_ev0.17269665831966152
PM7_Chemical_Potential_ev-5.3295
PM7_Electronigativity_ev5.3295
PM7_Back_Donation_Energy_ev-1.447625
PM7_Electrophilicity_ev2.4526008332613762
OPENEYE_Name(1~{S},2~{R},4~{S},5~{R})-cyclohexane-1,2,4,5-tetracarboxylic acid
SMILESC(=O)(C1CC(C(CC1C(=O)O)C(=O)O)C(=O)O)O
Canonical_SMILESOC(=O)[C@@H]1C[C@H](C(=O)O)[C@@H](C[C@@H]1C(=O)O)C(=O)O
InChI1/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_3D1S/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-
AuxInfo1/1/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;
DuplicatesChEBI191087_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