CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48542 (14045)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey QHYKVJVPIJCRRT-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.3804

PSA 74.6

MR 51.8316

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.95734

PM7_Total_Energy_ev -2543.53286

PM7_Electronic_Energy_ev -11842.11561

PM7_Dipole_Debye 0.00144

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -1.809

PM7_COSMO_Area_square_ang 246.54

PM7_COSMO_Volue_cubic_ang 236.3

PM7_Electron_Affinity_ev 1.809

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.686

PM7_Electronigativity_ev 5.686

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 4.169537786948672

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-deca-2,4,6,8-tetraenedioic acid

SMILES C(=CC=CC(=O)O)C=CC=CC(=O)O

Canonical_SMILES OC(=O)/C=C/C=C/C=C/C=C/C(=O)O

InChI 1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,11,14,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;s7;s8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;0,3.4641,0;-.5,-4.3301,0;1,3.4641,0;-1.5,-4.3301,0;-.5,4.3301,0;0,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;-.25,4.7631,0;-.25,-5.6292,0;

Duplicates ChEBI48542;ChEBI49057;ChEBI186128_p0;ChEBI186715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48542.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	QHYKVJVPIJCRRT-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.3804
PSA	74.6
MR	51.8316
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.95734
PM7_Total_Energy_ev	-2543.53286
PM7_Electronic_Energy_ev	-11842.11561
PM7_Dipole_Debye	0.00144
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-1.809
PM7_COSMO_Area_square_ang	246.54
PM7_COSMO_Volue_cubic_ang	236.3
PM7_Electron_Affinity_ev	1.809
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.686
PM7_Electronigativity_ev	5.686
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	4.169537786948672
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-deca-2,4,6,8-tetraenedioic acid
SMILES	C(=CC=CC(=O)O)C=CC=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/C=C/C=C/C=C/C(=O)O
InChI	1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1+,4-2+,7-5+,8-6+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,11,14,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;s7;s8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;0,3.4641,0;-.5,-4.3301,0;1,3.4641,0;-1.5,-4.3301,0;-.5,4.3301,0;0,-5.1962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;-.25,4.7631,0;-.25,-5.6292,0;
Duplicates	ChEBI48542;ChEBI49057;ChEBI186128_p0;ChEBI186715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48542.sdf