CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36232 (11771)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey YRXMSYDYSCKHMI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.53703

PM7_Total_Energy_ev -3479.28292

PM7_Electronic_Energy_ev -27370.38937

PM7_Dipole_Debye 1.92671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 384.57

PM7_COSMO_Volue_cubic_ang 457.22

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.141750326370757

OPENEYE_Name (5~{E},7~{E},11~{E},14~{E})-icosa-5,7,11,14-tetraenoic acid

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

Canonical_SMILES CCCCC/C=C/C/C=C/CC/C=C/C=C/CCCC(=O)O

InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,14-13+,16-15+

AuxInfo 1/1/N:10,17,20,19,15,8,6,11,5,7,14,12,3,1,2,4,13,18,16,9,21,22/E:(21,22)/F:10,17,20,19,15,8,6,11,5,7,14,12,3,1,2,4,13,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s4;s7s12;s8;s9;s10;s13s16;s15;s17s19;d9;s9;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;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,4.3301,0;1.5,6.0622,0;1,3.4641,0;1,6.9282,0;-2,-5.1962,0;3.5,11.2583,0;1,5.1962,0;0,1.7321,0;-.5,-2.5981,0;.5,2.5981,0;1.5,7.7942,0;-1.5,-4.3301,0;3,10.3923,0;-1,-3.4641,0;2,8.6603,0;2.5,9.5263,0;-3,-5.1962,0;-1.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;0,4.3301,0;2,6.0622,0;1.5,3.4641,0;.5,6.9282,0;3.933,11.0083,0;3.067,11.5083,0;3.75,11.6913,0;1.433,4.9462,0;.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;-.067,-2.8481,0;-.933,-2.3481,0;.067,2.8481,0;.933,2.3481,0;1.933,7.5442,0;1.067,8.0442,0;-1.933,-4.0801,0;-1.067,-4.5801,0;2.567,10.6423,0;3.433,10.1423,0;-.567,-3.7141,0;-1.433,-3.2141,0;2.433,8.4103,0;1.567,8.9103,0;2.067,9.7763,0;2.933,9.2763,0;-1.75,-6.4952,0;

Duplicates ChEBI36232

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36232.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	YRXMSYDYSCKHMI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.53703
PM7_Total_Energy_ev	-3479.28292
PM7_Electronic_Energy_ev	-27370.38937
PM7_Dipole_Debye	1.92671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	384.57
PM7_COSMO_Volue_cubic_ang	457.22
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.141750326370757
OPENEYE_Name	(5~{E},7~{E},11~{E},14~{E})-icosa-5,7,11,14-tetraenoic acid
SMILES	C(=CCCC=CCC=CCCCCC)C=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C/C=C/CC/C=C/C=C/CCCC(=O)O
InChI	1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,13-16H,2-5,8,11-12,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,14-13+,16-15+
AuxInfo	1/1/N:10,17,20,19,15,8,6,11,5,7,14,12,3,1,2,4,13,18,16,9,21,22/E:(21,22)/F:10,17,20,19,15,8,6,11,5,7,14,12,3,1,2,4,13,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s4;s7s12;s8;s9;s10;s13s16;s15;s17s19;d9;s9;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;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,4.3301,0;1.5,6.0622,0;1,3.4641,0;1,6.9282,0;-2,-5.1962,0;3.5,11.2583,0;1,5.1962,0;0,1.7321,0;-.5,-2.5981,0;.5,2.5981,0;1.5,7.7942,0;-1.5,-4.3301,0;3,10.3923,0;-1,-3.4641,0;2,8.6603,0;2.5,9.5263,0;-3,-5.1962,0;-1.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;0,4.3301,0;2,6.0622,0;1.5,3.4641,0;.5,6.9282,0;3.933,11.0083,0;3.067,11.5083,0;3.75,11.6913,0;1.433,4.9462,0;.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;-.067,-2.8481,0;-.933,-2.3481,0;.067,2.8481,0;.933,2.3481,0;1.933,7.5442,0;1.067,8.0442,0;-1.933,-4.0801,0;-1.067,-4.5801,0;2.567,10.6423,0;3.433,10.1423,0;-.567,-3.7141,0;-1.433,-3.2141,0;2.433,8.4103,0;1.567,8.9103,0;2.067,9.7763,0;2.933,9.2763,0;-1.75,-6.4952,0;
Duplicates	ChEBI36232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36232.sdf