CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181403 (96960)

Formula C₁₄H₁₆O₄

MW 248.28

InChIKey UXBCAWHJMZPSBQ-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

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 1.93

logP 2.7168

PSA 74.6

MR 70.5856

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.80887

PM7_Total_Energy_ev -3115.94236

PM7_Electronic_Energy_ev -17523.29152

PM7_Dipole_Debye 0.89902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 311.8

PM7_COSMO_Volue_cubic_ang 315.81

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.6123114797966283

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E})-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid

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

Canonical_SMILES C/C(=CC=CC=C(C=CC(=O)O)/C)/C=C/C(=O)O

InChI 1/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+

AuxInfo 1/1/N:13,14,1,2,7,8,3,4,5,6,9,10,11,12,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:13,14,1,2,7,8,3,4,5,6,9,10,11,12,17,15,18,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3w7;s4w8;s5;s6;s9;s10;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;-.5,-.866,0;-.5,2.5981,0;0,-3.4641,0;0,3.4641,0;-.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,4.3301,0;0,-5.1962,0;1,1.7321,0;-1.5,-2.5981,0;-1.5,4.3301,0;1,-5.1962,0;0,5.1962,0;-.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,2.5981,0;.5,-3.4641,0;.5,3.4641,0;-1,-4.3301,0;-1,.866,0;.5,-1.7321,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-.25,5.6292,0;-.25,-6.4952,0;

Duplicates ChEBI181403

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181403.sdf

Formula	C₁₄H₁₆O₄
MW	248.28
InChIKey	UXBCAWHJMZPSBQ-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
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	1.93
logP	2.7168
PSA	74.6
MR	70.5856
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.80887
PM7_Total_Energy_ev	-3115.94236
PM7_Electronic_Energy_ev	-17523.29152
PM7_Dipole_Debye	0.89902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	311.8
PM7_COSMO_Volue_cubic_ang	315.81
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.6123114797966283
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E})-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid
SMILES	C(=CC=C(C=CC(=O)O)C)C=C(C=CC(=O)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC(=O)O)/C)/C=C/C(=O)O
InChI	1/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+
AuxInfo	1/1/N:13,14,1,2,7,8,3,4,5,6,9,10,11,12,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:13,14,1,2,7,8,3,4,5,6,9,10,11,12,17,15,18,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,17)(16,18)/rA:34nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3w7;s4w8;s5;s6;s9;s10;d11;d12;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s17;s18;/rC:;-.5,-.866,0;-.5,2.5981,0;0,-3.4641,0;0,3.4641,0;-.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,4.3301,0;0,-5.1962,0;1,1.7321,0;-1.5,-2.5981,0;-1.5,4.3301,0;1,-5.1962,0;0,5.1962,0;-.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,2.5981,0;.5,-3.4641,0;.5,3.4641,0;-1,-4.3301,0;-1,.866,0;.5,-1.7321,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-.25,5.6292,0;-.25,-6.4952,0;
Duplicates	ChEBI181403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181403.sdf