CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186663_s0 (101166)

Formula C₂₀H₃₆O₃

MW 324.5

InChIKey GWEIHUNYMRRZJJ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 12

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 4.68

logP 5.6355

PSA 57.53

MR 100.24

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.43414

PM7_Total_Energy_ev -3829.74809

PM7_Electronic_Energy_ev -32760.85751

PM7_Dipole_Debye 3.42595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev 0.904

PM7_COSMO_Area_square_ang 371.31

PM7_COSMO_Volue_cubic_ang 480.57

PM7_Electron_Affinity_ev -0.904

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 10.577

PM7_Global_Hardness_ev 5.2885

PM7_Global_Softness_ev 0.18908953389429894

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.322125

PM7_Electrophilicity_ev 1.8175134962654818

OPENEYE_Name (11~{Z},14~{R},17~{Z})-14-hydroxyicosa-11,17-dienoic acid

SMILES C(=CCCC(CC=CCCCCCCCCCC(=O)O)O)CC

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

InChI 1/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/b4-3-,14-11-/t19-/m1/s1

AuxInfo 1/1/N:6,7,1,2,15,17,12,19,8,18,3,16,9,4,14,13,10,11,20,5,23,21,22/E:(22,23)/F:6,7,1,2,15,17,12,19,8,18,3,16,9,4,14,13,10,11,20,5,23,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s3;s2;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17s18;s10s13;d5;s5;s20;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;1.5,-6.0622,0;2,-5.1962,0;6.5,-14.7224,0;-1,1.7321,0;-.5,.866,0;2,-6.9282,0;0,-1.7321,0;1.5,-4.3301,0;6,-13.8564,0;2.5,-7.7942,0;.5,-2.5981,0;5.5,-12.9904,0;3,-8.6603,0;5,-12.1244,0;3.5,-9.5263,0;4.5,-11.2583,0;4,-10.3923,0;1,-3.4641,0;6,-15.5885,0;7.5,-14.7224,0;.134,-3.9641,0;.5,0,0;-1,-.866,0;1,-6.0622,0;2.5,-5.1962,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;2.433,-6.6782,0;1.567,-7.1782,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;5.567,-14.1064,0;6.433,-13.6064,0;2.933,-7.5442,0;2.067,-8.0442,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-13.2404,0;5.933,-12.7404,0;3.433,-8.4103,0;2.567,-8.9103,0;4.567,-12.3744,0;5.433,-11.8744,0;3.933,-9.2763,0;3.067,-9.7763,0;4.067,-11.5083,0;4.933,-11.0083,0;4.433,-10.1423,0;3.567,-10.6423,0;1.433,-3.2141,0;7.75,-15.1554,0;.134,-4.4641,0;

Duplicates ChEBI186663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186663_s0.sdf

Formula	C₂₀H₃₆O₃
MW	324.5
InChIKey	GWEIHUNYMRRZJJ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	12
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	4.68
logP	5.6355
PSA	57.53
MR	100.24
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.43414
PM7_Total_Energy_ev	-3829.74809
PM7_Electronic_Energy_ev	-32760.85751
PM7_Dipole_Debye	3.42595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	0.904
PM7_COSMO_Area_square_ang	371.31
PM7_COSMO_Volue_cubic_ang	480.57
PM7_Electron_Affinity_ev	-0.904
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	10.577
PM7_Global_Hardness_ev	5.2885
PM7_Global_Softness_ev	0.18908953389429894
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.322125
PM7_Electrophilicity_ev	1.8175134962654818
OPENEYE_Name	(11~{Z},14~{R},17~{Z})-14-hydroxyicosa-11,17-dienoic acid
SMILES	C(=CCCC(CC=CCCCCCCCCCC(=O)O)O)CC
Canonical_SMILES	CC/C=CCC[C@H](C/C=CCCCCCCCCCC(=O)O)O
InChI	1/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/b4-3-,14-11-/t19-/m1/s1
AuxInfo	1/1/N:6,7,1,2,15,17,12,19,8,18,3,16,9,4,14,13,10,11,20,5,23,21,22/E:(22,23)/F:6,7,1,2,15,17,12,19,8,18,3,16,9,4,14,13,10,11,20,5,23,22,21/rA:59cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s6;s3;s2;s4;s5;s8;s9;s11;s12;s14;s15;s16;s17s18;s10s13;d5;s5;s20;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;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;1.5,-6.0622,0;2,-5.1962,0;6.5,-14.7224,0;-1,1.7321,0;-.5,.866,0;2,-6.9282,0;0,-1.7321,0;1.5,-4.3301,0;6,-13.8564,0;2.5,-7.7942,0;.5,-2.5981,0;5.5,-12.9904,0;3,-8.6603,0;5,-12.1244,0;3.5,-9.5263,0;4.5,-11.2583,0;4,-10.3923,0;1,-3.4641,0;6,-15.5885,0;7.5,-14.7224,0;.134,-3.9641,0;.5,0,0;-1,-.866,0;1,-6.0622,0;2.5,-5.1962,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-.067,1.116,0;-.933,.616,0;2.433,-6.6782,0;1.567,-7.1782,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;5.567,-14.1064,0;6.433,-13.6064,0;2.933,-7.5442,0;2.067,-8.0442,0;.933,-2.3481,0;.067,-2.8481,0;5.067,-13.2404,0;5.933,-12.7404,0;3.433,-8.4103,0;2.567,-8.9103,0;4.567,-12.3744,0;5.433,-11.8744,0;3.933,-9.2763,0;3.067,-9.7763,0;4.067,-11.5083,0;4.933,-11.0083,0;4.433,-10.1423,0;3.567,-10.6423,0;1.433,-3.2141,0;7.75,-15.1554,0;.134,-4.4641,0;
Duplicates	ChEBI186663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186663_s0.sdf