CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188798 (103086)

Formula C₂₂H₁₄O₈

MW 406.35

InChIKey HQCSLVYEWMDWIZ-QMOLGJLJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

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 1.71

logP 3.8134

PSA 149.2

MR 105.151

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.93606

PM7_Total_Energy_ev -5254.40009

PM7_Electronic_Energy_ev -37377.12639

PM7_Dipole_Debye 0.0032

PM7_Point_Group D2

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -1.374

PM7_COSMO_Area_square_ang 403.19

PM7_COSMO_Volue_cubic_ang 443.68

PM7_Electron_Affinity_ev 1.374

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -5.5845

PM7_Electronigativity_ev 5.5845

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 3.703436676166726

OPENEYE_Name 5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

SMILES c1cc(ccc1c2cc(cc(c2)C(=O)O)C(=O)O)c3cc(cc(c3)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O

InChI 1/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h23,25,27,29H

InChI_3D 1S/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,27,24,28,25,29,26,30/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26,27,28,29,30)/gE:(1,2,3,4)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,27,23,28,24,29,25,30,26/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,25,27,29)(24,26,28,30)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;s1d3;s2d4;d5s6s11;d7s8s12;s5d9;d6s9;s7d10;d8s10;s15;s16;s17;s18;d19;d20;d21;d22;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;s29;s30;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.8653,3.5117,0;-.8698,3.5143,0;.0001,-3.0052,0;-.0001,5.0156,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;.8697,4.5117,0;-.8743,4.5194,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;1.7372,5.0092,0;-1.7396,5.0207,0;-2.6017,-2.4963,0;1.7381,-4.0103,0;2.6017,4.5067,0;-1.7381,6.0207,0;-1.7401,-3.9988,0;2.6063,-2.5115,0;1.7401,6.0092,0;-2.6063,4.5219,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;1.298,3.261,0;-1.3024,3.2636,0;-.0021,-3.5052,0;.0021,5.5156,0;-2.1738,-4.2475,0;3.039,-2.7621,0;2.1738,6.2579,0;-3.039,4.7725,0;

Duplicates ChEBI188798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188798.sdf

Formula	C₂₂H₁₄O₈
MW	406.35
InChIKey	HQCSLVYEWMDWIZ-QMOLGJLJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
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	1.71
logP	3.8134
PSA	149.2
MR	105.151
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.93606
PM7_Total_Energy_ev	-5254.40009
PM7_Electronic_Energy_ev	-37377.12639
PM7_Dipole_Debye	0.0032
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-1.374
PM7_COSMO_Area_square_ang	403.19
PM7_COSMO_Volue_cubic_ang	443.68
PM7_Electron_Affinity_ev	1.374
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-5.5845
PM7_Electronigativity_ev	5.5845
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	3.703436676166726
OPENEYE_Name	5-[4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILES	c1cc(ccc1c2cc(cc(c2)C(=O)O)C(=O)O)c3cc(cc(c3)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(cc(c1)C(=O)O)c1ccc(cc1)c1cc(cc(c1)C(=O)O)C(=O)O
InChI	1/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/f/h23,25,27,29H
InChI_3D	1S/C22H14O8/c23-19(24)15-5-13(6-16(9-15)20(25)26)11-1-2-12(4-3-11)14-7-17(21(27)28)10-18(8-14)22(29)30/h1-10H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,27,24,28,25,29,26,30/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26,27,28,29,30)/gE:(1,2,3,4)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,27,23,28,24,29,25,30,26/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,25,27,29)(24,26,28,30)/rA:44nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s3;;;;;;;s1d3;s2d4;d5s6s11;d7s8s12;s5d9;d6s9;s7d10;d8s10;s15;s16;s17;s18;d19;d20;d21;d22;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;s29;s30;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.8653,3.5117,0;-.8698,3.5143,0;.0001,-3.0052,0;-.0001,5.0156,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;.8697,4.5117,0;-.8743,4.5194,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;1.7372,5.0092,0;-1.7396,5.0207,0;-2.6017,-2.4963,0;1.7381,-4.0103,0;2.6017,4.5067,0;-1.7381,6.0207,0;-1.7401,-3.9988,0;2.6063,-2.5115,0;1.7401,6.0092,0;-2.6063,4.5219,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;1.298,3.261,0;-1.3024,3.2636,0;-.0021,-3.5052,0;.0021,5.5156,0;-2.1738,-4.2475,0;3.039,-2.7621,0;2.1738,6.2579,0;-3.039,4.7725,0;
Duplicates	ChEBI188798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188798.sdf