CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28209 (8089)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey KGIJOOYOSFUGPC-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 15

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 4.59

logP 5.1875

PSA 57.53

MR 99.2916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.005

PM7_Total_Energy_ev -3774.36239

PM7_Electronic_Energy_ev -30012.77247

PM7_Dipole_Debye 3.09275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 384.28

PM7_COSMO_Volue_cubic_ang 467.7

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 2.490398936170213

OPENEYE_Name (5~{S},6~{E},8~{Z},11~{Z},14~{Z})-5-hydroxyicosa-6,8,11,14-tetraenoic acid

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

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

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

InChI_3D 1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1

AuxInfo 1/1/N:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,23,21,22/E:(22,23)/F:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13;s14;s15s16;s17;s4s19;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;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;-2.5,-6.0622,0;3,10.3923,0;0,1.7321,0;.5,4.3301,0;1,6.9282,0;-2,-5.1962,0;2.5,9.5263,0;1.5,7.7942,0;-1.5,-4.3301,0;2,8.6603,0;-1,-3.4641,0;-.5,-2.5981,0;-3.5,-6.0622,0;-2,-6.9282,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;3.433,10.1423,0;2.567,10.6423,0;3.25,10.8253,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;1.433,6.6782,0;.567,7.1782,0;-2.433,-4.9462,0;-1.567,-5.4462,0;2.067,9.7763,0;2.933,9.2763,0;1.933,7.5442,0;1.067,8.0442,0;-1.933,-4.0801,0;-1.067,-4.5801,0;1.567,8.9103,0;2.433,8.4103,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-2.25,-7.3612,0;.799,-2.8481,0;

Duplicates ChEBI28209;ChEBI60943_s0;ChEBI165284

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28209.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	KGIJOOYOSFUGPC-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	15
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	4.59
logP	5.1875
PSA	57.53
MR	99.2916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.005
PM7_Total_Energy_ev	-3774.36239
PM7_Electronic_Energy_ev	-30012.77247
PM7_Dipole_Debye	3.09275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	384.28
PM7_COSMO_Volue_cubic_ang	467.7
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	2.490398936170213
OPENEYE_Name	(5~{S},6~{E},8~{Z},11~{Z},14~{Z})-5-hydroxyicosa-6,8,11,14-tetraenoic acid
SMILES	C(=CCC=CCC=CCCCCC)C=CC(CCCC(=O)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC=C[C@H](CCCC(=O)O)O
InChI	1/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
AuxInfo	1/1/N:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,23,21,22/E:(22,23)/F:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13;s14;s15s16;s17;s4s19;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;.5,2.5981,0;0,3.4641,0;1,5.1962,0;.5,6.0622,0;-2.5,-6.0622,0;3,10.3923,0;0,1.7321,0;.5,4.3301,0;1,6.9282,0;-2,-5.1962,0;2.5,9.5263,0;1.5,7.7942,0;-1.5,-4.3301,0;2,8.6603,0;-1,-3.4641,0;-.5,-2.5981,0;-3.5,-6.0622,0;-2,-6.9282,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1,2.5981,0;-.5,3.4641,0;1.5,5.1962,0;0,6.0622,0;3.433,10.1423,0;2.567,10.6423,0;3.25,10.8253,0;.433,1.4821,0;-.433,1.9821,0;.933,4.0801,0;.067,4.5801,0;1.433,6.6782,0;.567,7.1782,0;-2.433,-4.9462,0;-1.567,-5.4462,0;2.067,9.7763,0;2.933,9.2763,0;1.933,7.5442,0;1.067,8.0442,0;-1.933,-4.0801,0;-1.067,-4.5801,0;1.567,8.9103,0;2.433,8.4103,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-2.25,-7.3612,0;.799,-2.8481,0;
Duplicates	ChEBI28209;ChEBI60943_s0;ChEBI165284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28209.sdf