CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190145_p0 (104228)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey RDEYORKJEDLLDB-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 6.034

PSA 66.76

MR 100.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.40222

PM7_Total_Energy_ev -4067.0297

PM7_Electronic_Energy_ev -31921.89171

PM7_Dipole_Debye 5.67618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 397.25

PM7_COSMO_Volue_cubic_ang 478.87

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.6042361696522653

OPENEYE_Name (2~{E},4~{Z},6~{E},8~{E})-5-hydroperoxyicosa-2,4,6,8-tetraenoic acid

SMILES C(=CC(=CC=CC(=O)O)OO)C=CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC/C=C/C=C/C(=C/C=C/C(=O)O)/OO

InChI 1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h12-18,23H,2-11H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h12-18,23H,2-11H2,1H3,(H,21,22)/b13-12+,16-14+,18-15+,19-17-

AuxInfo 1/1/N:10,12,14,16,18,20,19,17,15,13,11,7,5,1,2,3,6,4,8,9,21,22,23,24/E:(21,22)/F:10,12,14,16,18,20,19,17,15,13,11,7,5,1,2,3,6,4,8,9,22,21,23,24/rA:56nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;w5;s3w6;s4;;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d9;s9;;s8s23;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-2,-3.4641,0;-.5,.866,0;-.5,-2.5981,0;-1.5,.866,0;0,-1.7321,0;-3,-3.4641,0;-7,10.3923,0;-2,1.7321,0;-6.5,9.5263,0;-2.5,2.5981,0;-6,8.6603,0;-3,3.4641,0;-5.5,7.7942,0;-3.5,4.3301,0;-5,6.9282,0;-4,5.1962,0;-4.5,6.0622,0;-3.5,-2.5981,0;-3.5,-4.3301,0;1.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.75,-2.1651,0;-1,-.866,0;-1.75,-3.8971,0;-.25,1.299,0;-.25,-3.0311,0;-1.75,.433,0;-6.567,10.6423,0;-7.433,10.1423,0;-7.25,10.8253,0;-1.567,1.9821,0;-2.433,1.4821,0;-6.933,9.2763,0;-6.067,9.7763,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.433,8.4103,0;-5.567,8.9103,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.433,6.6782,0;-4.567,7.1782,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.933,5.8122,0;-4.067,6.3122,0;-4,-4.3301,0;2,-2.5981,0;

Duplicates ChEBI190145_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190145_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190145_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190145_p0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	RDEYORKJEDLLDB-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	6.034
PSA	66.76
MR	100.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.40222
PM7_Total_Energy_ev	-4067.0297
PM7_Electronic_Energy_ev	-31921.89171
PM7_Dipole_Debye	5.67618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	397.25
PM7_COSMO_Volue_cubic_ang	478.87
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.6042361696522653
OPENEYE_Name	(2~{E},4~{Z},6~{E},8~{E})-5-hydroperoxyicosa-2,4,6,8-tetraenoic acid
SMILES	C(=CC(=CC=CC(=O)O)OO)C=CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC/C=C/C=C/C(=C/C=C/C(=O)O)/OO
InChI	1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h12-18,23H,2-11H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h12-18,23H,2-11H2,1H3,(H,21,22)/b13-12+,16-14+,18-15+,19-17-
AuxInfo	1/1/N:10,12,14,16,18,20,19,17,15,13,11,7,5,1,2,3,6,4,8,9,21,22,23,24/E:(21,22)/F:10,12,14,16,18,20,19,17,15,13,11,7,5,1,2,3,6,4,8,9,22,21,23,24/rA:56nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;w5;s3w6;s4;;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d9;s9;;s8s23;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-2,-3.4641,0;-.5,.866,0;-.5,-2.5981,0;-1.5,.866,0;0,-1.7321,0;-3,-3.4641,0;-7,10.3923,0;-2,1.7321,0;-6.5,9.5263,0;-2.5,2.5981,0;-6,8.6603,0;-3,3.4641,0;-5.5,7.7942,0;-3.5,4.3301,0;-5,6.9282,0;-4,5.1962,0;-4.5,6.0622,0;-3.5,-2.5981,0;-3.5,-4.3301,0;1.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.75,-2.1651,0;-1,-.866,0;-1.75,-3.8971,0;-.25,1.299,0;-.25,-3.0311,0;-1.75,.433,0;-6.567,10.6423,0;-7.433,10.1423,0;-7.25,10.8253,0;-1.567,1.9821,0;-2.433,1.4821,0;-6.933,9.2763,0;-6.067,9.7763,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.433,8.4103,0;-5.567,8.9103,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.933,7.5442,0;-5.067,8.0442,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.433,6.6782,0;-4.567,7.1782,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.933,5.8122,0;-4.067,6.3122,0;-4,-4.3301,0;2,-2.5981,0;
Duplicates	ChEBI190145_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190145_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190145_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190145_p0.sdf