CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36042 (11723)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey AIFURHAYMCAHOM-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 -94.63328

PM7_Total_Energy_ev -3479.218

PM7_Electronic_Energy_ev -27657.77716

PM7_Dipole_Debye 1.73038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 374.16

PM7_COSMO_Volue_cubic_ang 464.26

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.003996102692685

OPENEYE_Name (5~{E},9~{E},11~{E},14~{E})-icosa-5,9,11,14-tetraenoic acid

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

Canonical_SMILES CCCCC/C=C/C/C=C/C=C/CC/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/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(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/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,12-11+,16-15+

AuxInfo 1/1/N:10,17,20,19,14,6,5,11,3,1,2,4,12,13,7,8,15,18,16,9,21,22/E:(21,22)/F:10,17,20,19,14,6,5,11,3,1,2,4,12,13,7,8,15,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s4;s7s12;s6;s8;s9;s10;s15s16;s14;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;-1.5,1.866,0;-2.366,2.366,0;-1.5,-4.3301,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-2.366,7.366,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-2.366,3.366,0;-3,-5.1962,0;-4,-6.9282,0;-2.366,6.366,0;-3.5,-6.0622,0;-2.366,4.366,0;-2.366,5.366,0;-5.5,-7.7942,0;-4,-8.6603,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.067,2.116,0;-2.799,2.116,0;-1.25,-4.7631,0;-2.75,-3.8971,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;-1.5,.366,0;-2,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.866,3.366,0;-2.866,3.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.866,6.366,0;-1.866,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;-4.25,-9.0933,0;

Duplicates ChEBI36042

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36042.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	AIFURHAYMCAHOM-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	-94.63328
PM7_Total_Energy_ev	-3479.218
PM7_Electronic_Energy_ev	-27657.77716
PM7_Dipole_Debye	1.73038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	374.16
PM7_COSMO_Volue_cubic_ang	464.26
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.003996102692685
OPENEYE_Name	(5~{E},9~{E},11~{E},14~{E})-icosa-5,9,11,14-tetraenoic acid
SMILES	C(=CCC=CCCCCC)C=CCCC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C/C=C/C=C/CC/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/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(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/h6-7,9-12,15-16H,2-5,8,13-14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,12-11+,16-15+
AuxInfo	1/1/N:10,17,20,19,14,6,5,11,3,1,2,4,12,13,7,8,15,18,16,9,21,22/E:(21,22)/F:10,17,20,19,14,6,5,11,3,1,2,4,12,13,7,8,15,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;s3s5;s4;s7s12;s6;s8;s9;s10;s15s16;s14;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;-1.5,1.866,0;-2.366,2.366,0;-1.5,-4.3301,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-2.366,7.366,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;-2.366,3.366,0;-3,-5.1962,0;-4,-6.9282,0;-2.366,6.366,0;-3.5,-6.0622,0;-2.366,4.366,0;-2.366,5.366,0;-5.5,-7.7942,0;-4,-8.6603,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.067,2.116,0;-2.799,2.116,0;-1.25,-4.7631,0;-2.75,-3.8971,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;-1.5,.366,0;-2,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.866,3.366,0;-2.866,3.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.866,6.366,0;-1.866,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;-4.25,-9.0933,0;
Duplicates	ChEBI36042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36042.sdf