CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15632 (5042)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey JNUUNUQHXIOFDA-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 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 4.21

logP 5.6848

PSA 66.76

MR 100.787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.39756

PM7_Total_Energy_ev -4066.9137

PM7_Electronic_Energy_ev -32554.05775

PM7_Dipole_Debye 3.50737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 394.58

PM7_COSMO_Volue_cubic_ang 481.7

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 2.4686728121927235

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

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC=C[C@H](CCCC(=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/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(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/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1

AuxInfo 1/1/N:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,21,22,23,24/E:(21,22)/F:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13;s14;s15s16;s17;s4s19;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;.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,-4.0981,0;.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,-4.3481,0;

Duplicates ChEBI15632;ChEBI91268_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15632.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	JNUUNUQHXIOFDA-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	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	4.21
logP	5.6848
PSA	66.76
MR	100.787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.39756
PM7_Total_Energy_ev	-4066.9137
PM7_Electronic_Energy_ev	-32554.05775
PM7_Dipole_Debye	3.50737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	394.58
PM7_COSMO_Volue_cubic_ang	481.7
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	2.4686728121927235
OPENEYE_Name	(5~{S},6~{E},8~{Z},11~{Z},14~{Z})-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
SMILES	C(=CCC=CCC=CCCCCC)C=CC(CCCC(=O)O)OO
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC=C[C@H](CCCC(=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/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(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/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
AuxInfo	1/1/N:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,21,22,23,24/E:(21,22)/F:10,15,18,16,13,8,7,12,6,5,11,3,1,2,17,4,19,14,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s8;s9;s10;s13;s14;s15s16;s17;s4s19;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;.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,-4.0981,0;.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,-4.3481,0;
Duplicates	ChEBI15632;ChEBI91268_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15632.sdf