CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6498 (2856)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey IXAQOQZEOGMIQS-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.1291

PSA 97.99

MR 101.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.37208

PM7_Total_Energy_ev -4365.06586

PM7_Electronic_Energy_ev -33511.94516

PM7_Dipole_Debye 1.21881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 419.77

PM7_COSMO_Volue_cubic_ang 483.1

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.0361008593252707

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid

SMILES C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)O

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

InChI 1/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:10,12,14,1,2,3,4,15,5,6,13,16,7,8,17,11,18,19,20,9,23,24,25,21,22/E:(24,25)/F:10,12,14,1,2,3,4,15,5,6,13,16,7,8,17,11,18,19,20,9,23,24,25,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;s9;s10;s11;s12;s14;s15;s13;s7s16;s8;s17s19;d9;s9;s18;s19;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;s19;s20;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-3,-8.6603,0;2.5,7.7942,0;-2.5,-7.7942,0;2,6.9282,0;-2,-6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1.5,-6.0622,0;0,3.4641,0;-.5,-4.3301,0;-1,-5.1962,0;-4,-8.6603,0;-2.5,-9.5263,0;-.866,3.9641,0;.366,-4.8301,0;-1.866,-4.6962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-2.933,-7.5442,0;-2.067,-8.0442,0;2.433,6.6782,0;1.567,7.1782,0;-2.433,-6.6782,0;-1.567,-7.1782,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;-1.933,-5.8122,0;-1.067,-6.3122,0;.433,3.2141,0;-.933,-4.0801,0;-.567,-5.4462,0;-2.75,-9.9593,0;-1.299,3.7141,0;.799,-4.5801,0;-2.299,-4.9462,0;

Duplicates ChEBI6498;ChEBI63990;ChEBI72789

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6498.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	IXAQOQZEOGMIQS-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.1291
PSA	97.99
MR	101.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.37208
PM7_Total_Energy_ev	-4365.06586
PM7_Electronic_Energy_ev	-33511.94516
PM7_Dipole_Debye	1.21881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	419.77
PM7_COSMO_Volue_cubic_ang	483.1
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.0361008593252707
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},13~{E},15~{S})-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
SMILES	C(=CC=CC(CCCCC)O)C=CC=CC(C(CCCC(=O)O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)O)O
InChI	1/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:10,12,14,1,2,3,4,15,5,6,13,16,7,8,17,11,18,19,20,9,23,24,25,21,22/E:(24,25)/F:10,12,14,1,2,3,4,15,5,6,13,16,7,8,17,11,18,19,20,9,23,24,25,22,21/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;s9;s10;s11;s12;s14;s15;s13;s7s16;s8;s17s19;d9;s9;s18;s19;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;s19;s20;s22;s23;s24;s25;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-3,-8.6603,0;2.5,7.7942,0;-2.5,-7.7942,0;2,6.9282,0;-2,-6.9282,0;1.5,6.0622,0;1,5.1962,0;.5,4.3301,0;-1.5,-6.0622,0;0,3.4641,0;-.5,-4.3301,0;-1,-5.1962,0;-4,-8.6603,0;-2.5,-9.5263,0;-.866,3.9641,0;.366,-4.8301,0;-1.866,-4.6962,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1,2.5981,0;.5,-3.4641,0;2.067,8.0442,0;2.933,7.5442,0;2.75,8.2272,0;-2.933,-7.5442,0;-2.067,-8.0442,0;2.433,6.6782,0;1.567,7.1782,0;-2.433,-6.6782,0;-1.567,-7.1782,0;1.933,5.8122,0;1.067,6.3122,0;1.433,4.9462,0;.567,5.4462,0;.933,4.0801,0;.067,4.5801,0;-1.933,-5.8122,0;-1.067,-6.3122,0;.433,3.2141,0;-.933,-4.0801,0;-.567,-5.4462,0;-2.75,-9.9593,0;-1.299,3.7141,0;.799,-4.5801,0;-2.299,-4.9462,0;
Duplicates	ChEBI6498;ChEBI63990;ChEBI72789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6498.sdf