CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3918 (1560)

Formula C₂₀H₂₄O₄

MW 328.41

InChIKey PANKHBYNKQNAHN-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 10

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 3.53

logP 4.6094

PSA 74.6

MR 98.4796

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.31925

PM7_Total_Energy_ev -3960.61315

PM7_Electronic_Energy_ev -26072.22417

PM7_Dipole_Debye 1.99323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 412.28

PM7_COSMO_Volue_cubic_ang 428.28

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.165

PM7_Global_Hardness_ev 3.5825

PM7_Global_Softness_ev 0.2791346824842987

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.895625

PM7_Electrophilicity_ev 3.3558007327285417

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid

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

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

InChI 1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,21,23,22,24/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)/gE:(1,2)/F:17,18,19,20,1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,23,21,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;s5w7;s6w8;w9;w10;s13;s14;s11;s12;s13;s14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-2,0,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;1,-5.1962,0;-5,-1.7321,0;1.5,-6.0622,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;1.5,-4.3301,0;-6,-1.7321,0;2.5,-6.0622,0;-4.5,-2.5981,0;1,-6.9282,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-1.75,-.433,0;.5,-3.4641,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;-4.75,-3.0311,0;1.25,-7.3612,0;

Duplicates ChEBI3918;ChEBI174430

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3918.sdf

Formula	C₂₀H₂₄O₄
MW	328.41
InChIKey	PANKHBYNKQNAHN-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	10
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	3.53
logP	4.6094
PSA	74.6
MR	98.4796
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.31925
PM7_Total_Energy_ev	-3960.61315
PM7_Electronic_Energy_ev	-26072.22417
PM7_Dipole_Debye	1.99323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	412.28
PM7_COSMO_Volue_cubic_ang	428.28
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.165
PM7_Global_Hardness_ev	3.5825
PM7_Global_Softness_ev	0.2791346824842987
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.895625
PM7_Electrophilicity_ev	3.3558007327285417
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
SMILES	C(=CC=C(C=CC=C(C(=O)O)C)C)C=C(C=CC=C(C(=O)O)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)C
InChI	1/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,21,23,22,24/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)/gE:(1,2)/F:17,18,19,20,1,2,3,4,7,8,5,6,9,10,11,12,13,14,15,16,23,21,24,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;s5w7;s6w8;w9;w10;s13;s14;s11;s12;s13;s14;d15;d16;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-2,0,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;1,-5.1962,0;-5,-1.7321,0;1.5,-6.0622,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;1.5,-4.3301,0;-6,-1.7321,0;2.5,-6.0622,0;-4.5,-2.5981,0;1,-6.9282,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-1.75,-.433,0;.5,-3.4641,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-.25,-5.6292,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;1.933,-4.5801,0;1.067,-4.0801,0;1.75,-3.8971,0;-4.75,-3.0311,0;1.25,-7.3612,0;
Duplicates	ChEBI3918;ChEBI174430
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3918.sdf