CompChem-Database: compound details

CompChem-Database: details for selected entry

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

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