CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34484 (10997)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey NLUNAYAEIJYXRB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.1875

PSA 57.53

MR 99.2916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.66072

PM7_Total_Energy_ev -3774.28004

PM7_Electronic_Energy_ev -31242.42169

PM7_Dipole_Debye 2.65824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 361.57

PM7_COSMO_Volue_cubic_ang 477.32

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.3825

PM7_Electronigativity_ev 4.3825

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.0974452604564813

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

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

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

InChI 1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1

AuxInfo 1/1/N:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,23,21,22/E:(22,23)/F:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s13s15;s12;s16s18;s4s14;d9;s9;s20;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,-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,-2.8481,0;

Duplicates ChEBI34484;ChEBI34486;ChEBI72643_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34484.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	NLUNAYAEIJYXRB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.1875
PSA	57.53
MR	99.2916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.66072
PM7_Total_Energy_ev	-3774.28004
PM7_Electronic_Energy_ev	-31242.42169
PM7_Dipole_Debye	2.65824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	361.57
PM7_COSMO_Volue_cubic_ang	477.32
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.3825
PM7_Electronigativity_ev	4.3825
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.0974452604564813
OPENEYE_Name	(5~{Z},8~{R},9~{E},11~{Z},14~{Z})-8-hydroxyicosa-5,9,11,14-tetraenoic acid
SMILES	C(=CCC=CCCCCC)C=CC(CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC/C=C/C/C=CC=C[C@@H](C/C=CCCCC(=O)O)O
InChI	1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1
AuxInfo	1/1/N:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,23,21,22/E:(22,23)/F:10,16,19,18,12,6,5,11,3,1,7,13,2,8,17,4,14,15,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6;s7;s8;s9;s10;s13s15;s12;s16s18;s4s14;d9;s9;s20;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,-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,-2.8481,0;
Duplicates	ChEBI34484;ChEBI34486;ChEBI72643_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34484.sdf