CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15629 (5039)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey QQUFCXFFOZDXLA-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 12

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 5.6848

PSA 66.76

MR 100.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.93547

PM7_Total_Energy_ev -4066.89891

PM7_Electronic_Energy_ev -34038.63882

PM7_Dipole_Debye 1.2159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 368.67

PM7_COSMO_Volue_cubic_ang 486.04

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 2.2194624562171628

OPENEYE_Name (5~{Z},8~{R},9~{E},11~{Z},14~{Z})-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid

SMILES C(=CCC=CCCCCC)C=CC(CC=CCCCC(=O)O)OO

Canonical_SMILES CCCCC/C=CC/C=CC=C[C@@H](C/C=CCCCC(=O)O)OO

InChI 1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1

AuxInfo 1/1/N:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,21,22,23,24/E:(21,22)/F:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s13s15;s12;s16s18;s4s14;d9;s9;;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,1.866,0;-2.366,2.366,0;-2.5,-4.3301,0;-1.5,-4.3301,0;-4.5,-7.7942,0;-2.366,7.366,0;-1.5,.866,0;-2.366,3.366,0;-3,-5.1962,0;-1,-3.4641,0;-4,-6.9282,0;-2.366,6.366,0;-3.5,-6.0622,0;-2.366,4.366,0;-2.366,5.366,0;-.5,-2.5981,0;-5.5,-7.7942,0;-4,-8.6603,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.067,2.116,0;-2.799,2.116,0;-2.75,-3.8971,0;-1.25,-4.7631,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;-1.5,.366,0;-2,.866,0;-1.866,3.366,0;-2.866,3.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-3.2141,0;-.567,-3.7141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.866,6.366,0;-1.866,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;-.933,-2.3481,0;-4.25,-9.0933,0;.799,-4.3481,0;

Duplicates ChEBI15629;ChEBI34487

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15629.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	QQUFCXFFOZDXLA-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	12
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	5.6848
PSA	66.76
MR	100.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.93547
PM7_Total_Energy_ev	-4066.89891
PM7_Electronic_Energy_ev	-34038.63882
PM7_Dipole_Debye	1.2159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	368.67
PM7_COSMO_Volue_cubic_ang	486.04
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	2.2194624562171628
OPENEYE_Name	(5~{Z},8~{R},9~{E},11~{Z},14~{Z})-8-hydroperoxyicosa-5,9,11,14-tetraenoic acid
SMILES	C(=CCC=CCCCCC)C=CC(CC=CCCCC(=O)O)OO
Canonical_SMILES	CCCCC/C=CC/C=CC=C[C@@H](C/C=CCCCC(=O)O)OO
InChI	1/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1
AuxInfo	1/1/N:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,21,22,23,24/E:(21,22)/F:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s13s15;s12;s16s18;s4s14;d9;s9;;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,1.866,0;-2.366,2.366,0;-2.5,-4.3301,0;-1.5,-4.3301,0;-4.5,-7.7942,0;-2.366,7.366,0;-1.5,.866,0;-2.366,3.366,0;-3,-5.1962,0;-1,-3.4641,0;-4,-6.9282,0;-2.366,6.366,0;-3.5,-6.0622,0;-2.366,4.366,0;-2.366,5.366,0;-.5,-2.5981,0;-5.5,-7.7942,0;-4,-8.6603,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.067,2.116,0;-2.799,2.116,0;-2.75,-3.8971,0;-1.25,-4.7631,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;-1.5,.366,0;-2,.866,0;-1.866,3.366,0;-2.866,3.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-3.2141,0;-.567,-3.7141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.866,6.366,0;-1.866,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;-.933,-2.3481,0;-4.25,-9.0933,0;.799,-4.3481,0;
Duplicates	ChEBI15629;ChEBI34487
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15629.sdf