CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34498 (11009)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey JGUNZIWGNMQSBM-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.3526

PSA 66.76

MR 92.1206

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.54581

PM7_Total_Energy_ev -3822.54103

PM7_Electronic_Energy_ev -26760.36851

PM7_Dipole_Debye 3.87488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.085

PM7_COSMO_Area_square_ang 406.92

PM7_COSMO_Volue_cubic_ang 438.34

PM7_Electron_Affinity_ev 0.085

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 9.16

PM7_Global_Hardness_ev 4.58

PM7_Global_Softness_ev 0.2183406113537118

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.145

PM7_Electrophilicity_ev 2.3757887554585153

OPENEYE_Name (9~{S},10~{E},12~{Z})-9-hydroperoxyoctadeca-10,12-dienoic acid

SMILES C(=CCCCCC)C=CC(CCCCCCCC(=O)O)OO

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

InChI 1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1

AuxInfo 1/1/N:6,9,12,10,7,3,14,1,15,13,2,16,11,4,17,8,18,5,19,20,21,22/E:(19,20)/F:6,9,12,10,7,3,14,1,15,13,2,16,11,4,17,8,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9s10;s11;s13;s14;s15;s16;s4s17;d5;s5;;s18s21;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;2,5.1962,0;0,1.7321,0;-4,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-3.5,-7.7942,0;1,3.4641,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-5.5,-9.5263,0;-4,-10.3923,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-4.433,-8.4103,0;-3.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-4.25,-10.8253,0;.799,-4.3481,0;

Duplicates ChEBI34498;ChEBI63331;ChEBI165782_s0;ChEBI177850_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34498.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	JGUNZIWGNMQSBM-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.3526
PSA	66.76
MR	92.1206
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.54581
PM7_Total_Energy_ev	-3822.54103
PM7_Electronic_Energy_ev	-26760.36851
PM7_Dipole_Debye	3.87488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.085
PM7_COSMO_Area_square_ang	406.92
PM7_COSMO_Volue_cubic_ang	438.34
PM7_Electron_Affinity_ev	0.085
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	9.16
PM7_Global_Hardness_ev	4.58
PM7_Global_Softness_ev	0.2183406113537118
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.145
PM7_Electrophilicity_ev	2.3757887554585153
OPENEYE_Name	(9~{S},10~{E},12~{Z})-9-hydroperoxyoctadeca-10,12-dienoic acid
SMILES	C(=CCCCCC)C=CC(CCCCCCCC(=O)O)OO
Canonical_SMILES	CCCCC/C=CC=C[C@H](CCCCCCCC(=O)O)OO
InChI	1/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1
AuxInfo	1/1/N:6,9,12,10,7,3,14,1,15,13,2,16,11,4,17,8,18,5,19,20,21,22/E:(19,20)/F:6,9,12,10,7,3,14,1,15,13,2,16,11,4,17,8,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9s10;s11;s13;s14;s15;s16;s4s17;d5;s5;;s18s21;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,-9.5263,0;2,5.1962,0;0,1.7321,0;-4,-8.6603,0;1.5,4.3301,0;.5,2.5981,0;-3.5,-7.7942,0;1,3.4641,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;-5.5,-9.5263,0;-4,-10.3923,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.433,1.9821,0;.433,1.4821,0;-4.433,-8.4103,0;-3.567,-8.9103,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;-3.933,-7.5442,0;-3.067,-8.0442,0;1.433,3.2141,0;.567,3.7141,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;-4.25,-10.8253,0;.799,-4.3481,0;
Duplicates	ChEBI34498;ChEBI63331;ChEBI165782_s0;ChEBI177850_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34498.sdf