CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34127 (10694)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey PCGWZQXAGFGRTQ-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 9

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 -112.96306

PM7_Total_Energy_ev -4066.92905

PM7_Electronic_Energy_ev -33348.06305

PM7_Dipole_Debye 2.82975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 380.52

PM7_COSMO_Volue_cubic_ang 482.85

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 9.095

PM7_Global_Hardness_ev 4.5475

PM7_Global_Softness_ev 0.2199010445299615

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.136875

PM7_Electrophilicity_ev 2.506415640461792

OPENEYE_Name (5~{Z},8~{Z},11~{R},12~{E},14~{Z})-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

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

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

InChI 1/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(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/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1

AuxInfo 1/1/N:10,16,19,17,12,5,3,11,7,1,6,13,2,8,18,4,14,15,20,9,21,22,23,24/E:(21,22)/F:10,16,19,17,12,5,3,11,7,1,6,13,2,8,18,4,14,15,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s7;s8;s9;s10;s12;s13s15;s16s17;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;-3.5,-6.0622,0;-2.5,-4.3301,0;-4.5,-6.0622,0;-1.5,-4.3301,0;-6.5,-9.5263,0;2,5.1962,0;-3,-5.1962,0;0,1.7321,0;-5,-6.9282,0;-1,-3.4641,0;-6,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-5.5,-7.7942,0;1,3.4641,0;-.5,-2.5981,0;-7.5,-9.5263,0;-6,-10.3923,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-3.25,-6.4952,0;-2.75,-3.8971,0;-4.75,-5.6292,0;-1.25,-4.7631,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.433,1.9821,0;.433,1.4821,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.433,-3.2141,0;-.567,-3.7141,0;-6.433,-8.4103,0;-5.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-5.067,-8.0442,0;-5.933,-7.5442,0;1.433,3.2141,0;.567,3.7141,0;-.933,-2.3481,0;-6.25,-10.8253,0;.799,-4.3481,0;

Duplicates ChEBI34127;ChEBI165279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34127.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	PCGWZQXAGFGRTQ-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	9
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	-112.96306
PM7_Total_Energy_ev	-4066.92905
PM7_Electronic_Energy_ev	-33348.06305
PM7_Dipole_Debye	2.82975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	380.52
PM7_COSMO_Volue_cubic_ang	482.85
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	9.095
PM7_Global_Hardness_ev	4.5475
PM7_Global_Softness_ev	0.2199010445299615
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.136875
PM7_Electrophilicity_ev	2.506415640461792
OPENEYE_Name	(5~{Z},8~{Z},11~{R},12~{E},14~{Z})-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid
SMILES	C(=CCCCCC)C=CC(CC=CCC=CCCCC(=O)O)OO
Canonical_SMILES	CCCCC/C=CC=C[C@@H](C/C=CC/C=CCCCC(=O)O)OO
InChI	1/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(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/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1
AuxInfo	1/1/N:10,16,19,17,12,5,3,11,7,1,6,13,2,8,18,4,14,15,20,9,21,22,23,24/E:(21,22)/F:10,16,19,17,12,5,3,11,7,1,6,13,2,8,18,4,14,15,20,9,22,21,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s7;s8;s9;s10;s12;s13s15;s16s17;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;-3.5,-6.0622,0;-2.5,-4.3301,0;-4.5,-6.0622,0;-1.5,-4.3301,0;-6.5,-9.5263,0;2,5.1962,0;-3,-5.1962,0;0,1.7321,0;-5,-6.9282,0;-1,-3.4641,0;-6,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-5.5,-7.7942,0;1,3.4641,0;-.5,-2.5981,0;-7.5,-9.5263,0;-6,-10.3923,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-3.25,-6.4952,0;-2.75,-3.8971,0;-4.75,-5.6292,0;-1.25,-4.7631,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.433,1.9821,0;.433,1.4821,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.433,-3.2141,0;-.567,-3.7141,0;-6.433,-8.4103,0;-5.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-5.067,-8.0442,0;-5.933,-7.5442,0;1.433,3.2141,0;.567,3.7141,0;-.933,-2.3481,0;-6.25,-10.8253,0;.799,-4.3481,0;
Duplicates	ChEBI34127;ChEBI165279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34127.sdf