CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34495_p0 (11004)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey KATOYYZUTNAWSA-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.1875

PSA 57.53

MR 99.2916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.10534

PM7_Total_Energy_ev -3774.40202

PM7_Electronic_Energy_ev -31244.32131

PM7_Dipole_Debye 2.78467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 361.34

PM7_COSMO_Volue_cubic_ang 479.58

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.14

PM7_Global_Hardness_ev 4.57

PM7_Global_Softness_ev 0.2188183807439825

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.1425

PM7_Electrophilicity_ev 2.4685448577680527

OPENEYE_Name (5~{Z},7~{E},9~{S},11~{Z},14~{Z})-9-hydroxyicosa-5,7,11,14-tetraenoic acid

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

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

InChI 1/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1

AuxInfo 1/1/N:10,16,19,18,13,7,5,11,3,6,1,12,8,2,17,14,4,15,20,9,23,21,22/E:(22,23)/F:10,16,19,18,13,7,5,11,3,6,1,12,8,2,17,14,4,15,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s7;s8;s9;s10;s12s15;s13;s16s18;s4s14;d9;s9;s20;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;1.5,4.3301,0;-7,-10.3923,0;-3,-5.1962,0;0,1.7321,0;-5,-6.9282,0;-1,-3.4641,0;1,3.4641,0;-6.5,-9.5263,0;.5,2.5981,0;-5.5,-7.7942,0;-6,-8.6603,0;-.5,-2.5981,0;2.5,4.3301,0;1,5.1962,0;.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;-6.567,-10.6423,0;-7.433,-10.1423,0;-7.25,-10.8253,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.433,1.9821,0;.433,1.4821,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1.433,-3.2141,0;-.567,-3.7141,0;1.433,3.2141,0;.567,3.7141,0;-6.933,-9.2763,0;-6.067,-9.7763,0;.067,2.8481,0;.933,2.3481,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-.933,-2.3481,0;1.25,5.6292,0;.799,-2.8481,0;

Duplicates ChEBI34495_p0;ChEBI72785_s0;ChEBI72786_s0_p0;ChEBI165288_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	KATOYYZUTNAWSA-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.1875
PSA	57.53
MR	99.2916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.10534
PM7_Total_Energy_ev	-3774.40202
PM7_Electronic_Energy_ev	-31244.32131
PM7_Dipole_Debye	2.78467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	361.34
PM7_COSMO_Volue_cubic_ang	479.58
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.14
PM7_Global_Hardness_ev	4.57
PM7_Global_Softness_ev	0.2188183807439825
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.1425
PM7_Electrophilicity_ev	2.4685448577680527
OPENEYE_Name	(5~{Z},7~{E},9~{S},11~{Z},14~{Z})-9-hydroxyicosa-5,7,11,14-tetraenoic acid
SMILES	C(=CCCCC(=O)O)C=CC(CC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CC[C@@H](/C=C/C=CCCCC(=O)O)O
InChI	1/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
AuxInfo	1/1/N:10,16,19,18,13,7,5,11,3,6,1,12,8,2,17,14,4,15,20,9,23,21,22/E:(22,23)/F:10,16,19,18,13,7,5,11,3,6,1,12,8,2,17,14,4,15,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;w5;w6;;;s5s6;s3;s7;s8;s9;s10;s12s15;s13;s16s18;s4s14;d9;s9;s20;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;1.5,4.3301,0;-7,-10.3923,0;-3,-5.1962,0;0,1.7321,0;-5,-6.9282,0;-1,-3.4641,0;1,3.4641,0;-6.5,-9.5263,0;.5,2.5981,0;-5.5,-7.7942,0;-6,-8.6603,0;-.5,-2.5981,0;2.5,4.3301,0;1,5.1962,0;.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;-6.567,-10.6423,0;-7.433,-10.1423,0;-7.25,-10.8253,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.433,1.9821,0;.433,1.4821,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1.433,-3.2141,0;-.567,-3.7141,0;1.433,3.2141,0;.567,3.7141,0;-6.933,-9.2763,0;-6.067,-9.7763,0;.067,2.8481,0;.933,2.3481,0;-5.067,-8.0442,0;-5.933,-7.5442,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-.933,-2.3481,0;1.25,5.6292,0;.799,-2.8481,0;
Duplicates	ChEBI34495_p0;ChEBI72785_s0;ChEBI72786_s0_p0;ChEBI165288_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34495_p0.sdf