CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36035 (11718)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey IJAXPCZCTKDWBJ-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 5.54

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.81805

PM7_Total_Energy_ev -3479.20169

PM7_Electronic_Energy_ev -27884.40291

PM7_Dipole_Debye 1.65736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 0.31

PM7_COSMO_Area_square_ang 380.69

PM7_COSMO_Volue_cubic_ang 461.71

PM7_Electron_Affinity_ev -0.31

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 1.9989524690015228

OPENEYE_Name (5~{E},8~{E},11~{E},13~{E})-icosa-5,8,11,13-tetraenoic acid

SMILES C(=CCC=CCC=CCCCC(=O)O)C=CCCCCCC

Canonical_SMILES CCCCCC/C=C/C=C/C/C=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/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(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/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)/b8-7+,10-9+,13-12+,16-15+

AuxInfo 1/1/N:10,16,19,20,17,13,4,2,1,3,11,5,6,12,7,8,14,18,15,9,21,22/E:(21,22)/F:10,16,19,20,17,13,4,2,1,3,11,5,6,12,7,8,14,18,15,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s4;s8;s9;s10;s13;s14s15;s16;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;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;-4.5,-6.0622,0;0,1.7321,0;2,3.4641,0;-2,-1.7321,0;4,5.1962,0;5,6.9282,0;-4,-5.1962,0;-2.5,-2.5981,0;4.5,6.0622,0;-3.5,-4.3301,0;-3,-3.4641,0;6.5,7.7942,0;5,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-4.75,-6.4952,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-2.433,-1.4821,0;-1.567,-1.9821,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-2.933,-2.3481,0;-2.067,-2.8481,0;4.067,6.3122,0;4.933,5.8122,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-3.433,-3.2141,0;-2.567,-3.7141,0;5.25,9.0933,0;

Duplicates ChEBI36035

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36035.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	IJAXPCZCTKDWBJ-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	5.54
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.81805
PM7_Total_Energy_ev	-3479.20169
PM7_Electronic_Energy_ev	-27884.40291
PM7_Dipole_Debye	1.65736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	0.31
PM7_COSMO_Area_square_ang	380.69
PM7_COSMO_Volue_cubic_ang	461.71
PM7_Electron_Affinity_ev	-0.31
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	1.9989524690015228
OPENEYE_Name	(5~{E},8~{E},11~{E},13~{E})-icosa-5,8,11,13-tetraenoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)O)C=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/C=C/C/C=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/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(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/h7-10,12-13,15-16H,2-6,11,14,17-19H2,1H3,(H,21,22)/b8-7+,10-9+,13-12+,16-15+
AuxInfo	1/1/N:10,16,19,20,17,13,4,2,1,3,11,5,6,12,7,8,14,18,15,9,21,22/E:(21,22)/F:10,16,19,20,17,13,4,2,1,3,11,5,6,12,7,8,14,18,15,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s6s7;s4;s8;s9;s10;s13;s14s15;s16;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;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;3.5,4.3301,0;5.5,7.7942,0;-4.5,-6.0622,0;0,1.7321,0;2,3.4641,0;-2,-1.7321,0;4,5.1962,0;5,6.9282,0;-4,-5.1962,0;-2.5,-2.5981,0;4.5,6.0622,0;-3.5,-4.3301,0;-3,-3.4641,0;6.5,7.7942,0;5,8.6603,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;2.25,4.7631,0;3.75,3.8971,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-4.75,-6.4952,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-2.433,-1.4821,0;-1.567,-1.9821,0;3.567,5.4462,0;4.433,4.9462,0;5.433,6.6782,0;4.567,7.1782,0;-3.567,-5.4462,0;-4.433,-4.9462,0;-2.933,-2.3481,0;-2.067,-2.8481,0;4.067,6.3122,0;4.933,5.8122,0;-3.067,-4.5801,0;-3.933,-4.0801,0;-3.433,-3.2141,0;-2.567,-3.7141,0;5.25,9.0933,0;
Duplicates	ChEBI36035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36035.sdf