CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34185 (10741)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey XFUXZHQUWPFWPR-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 17

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 3.78

logP 5.1875

PSA 57.53

MR 99.2916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.82159

PM7_Total_Energy_ev -3774.23077

PM7_Electronic_Energy_ev -31130.73216

PM7_Dipole_Debye 2.22039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 364.15

PM7_COSMO_Volue_cubic_ang 470.53

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 10.352

PM7_Global_Hardness_ev 5.176

PM7_Global_Softness_ev 0.19319938176197837

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.294

PM7_Electrophilicity_ev 1.7969444551777434

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z},19~{S})-19-hydroxyicosa-5,8,11,14-tetraenoic acid

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

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

InChI 1/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1

AuxInfo 1/1/N:10,11,2,1,4,3,13,12,6,5,8,7,15,14,18,17,19,16,20,9,23,21,22/E:(22,23)/F:10,11,2,1,4,3,13,12,6,5,8,7,15,14,18,17,19,16,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s14s16;s15;s18;s10s19;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;2,-6.9282,0;-3.5,9.5263,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1.5,-6.0622,0;1,-5.1962,0;-2,6.9282,0;-2.5,7.7942,0;-3,8.6603,0;1.5,-7.7942,0;3,-6.9282,0;-2.134,9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;-.5,-3.4641,0;-.5,5.1962,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.433,8.4103,0;3.25,-7.3612,0;-2.134,9.6603,0;

Duplicates ChEBI34185;ChEBI63998_s0;ChEBI189102_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34185.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	XFUXZHQUWPFWPR-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	17
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	3.78
logP	5.1875
PSA	57.53
MR	99.2916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.82159
PM7_Total_Energy_ev	-3774.23077
PM7_Electronic_Energy_ev	-31130.73216
PM7_Dipole_Debye	2.22039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	364.15
PM7_COSMO_Volue_cubic_ang	470.53
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	10.352
PM7_Global_Hardness_ev	5.176
PM7_Global_Softness_ev	0.19319938176197837
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.294
PM7_Electrophilicity_ev	1.7969444551777434
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z},19~{S})-19-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES	C(=CCC=CCCCC(=O)O)CC=CCC=CCCCC(C)O
Canonical_SMILES	C[C@@H](CCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1
AuxInfo	1/1/N:10,11,2,1,4,3,13,12,6,5,8,7,15,14,18,17,19,16,20,9,23,21,22/E:(22,23)/F:10,11,2,1,4,3,13,12,6,5,8,7,15,14,18,17,19,16,20,9,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s14s16;s15;s18;s10s19;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;2,-6.9282,0;-3.5,9.5263,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1.5,-6.0622,0;1,-5.1962,0;-2,6.9282,0;-2.5,7.7942,0;-3,8.6603,0;1.5,-7.7942,0;3,-6.9282,0;-2.134,9.1603,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;-.5,-3.4641,0;-.5,5.1962,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.75,9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.933,7.5442,0;-2.067,8.0442,0;-3.433,8.4103,0;3.25,-7.3612,0;-2.134,9.6603,0;
Duplicates	ChEBI34185;ChEBI63998_s0;ChEBI189102_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34185.sdf