CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15655 (5061)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey JDSRHVWSAMTSSN-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 11

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 -151.82463

PM7_Total_Energy_ev -3822.37776

PM7_Electronic_Energy_ev -31145.99716

PM7_Dipole_Debye 3.44203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 350.38

PM7_COSMO_Volue_cubic_ang 440.64

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.1155940583205437

OPENEYE_Name (9~{Z},11~{E},13~{S})-13-hydroperoxyoctadeca-9,11-dienoic acid

SMILES C(=CCCCCCCCC(=O)O)C=CC(CCCCC)OO

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

InChI 1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1

AuxInfo 1/1/N:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,19,20,21,22/E:(19,20)/F:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;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;3.5,7.7942,0;6,-1.7321,0;0,1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4.5,7.7942,0;3,8.6603,0;1.866,-3.2321,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;3.25,9.0933,0;1.866,-3.7321,0;

Duplicates ChEBI15655;ChEBI39573;ChEBI91272_s0;ChEBI165781_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15655.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	JDSRHVWSAMTSSN-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	11
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	-151.82463
PM7_Total_Energy_ev	-3822.37776
PM7_Electronic_Energy_ev	-31145.99716
PM7_Dipole_Debye	3.44203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	350.38
PM7_COSMO_Volue_cubic_ang	440.64
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.1155940583205437
OPENEYE_Name	(9~{Z},11~{E},13~{S})-13-hydroperoxyoctadeca-9,11-dienoic acid
SMILES	C(=CCCCCCCCC(=O)O)C=CC(CCCCC)OO
Canonical_SMILES	CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)OO
InChI	1/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
AuxInfo	1/1/N:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,19,20,21,22/E:(19,20)/F:6,9,12,10,7,13,3,15,1,14,16,2,11,17,4,8,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11;s13s14;s12;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;3.5,7.7942,0;6,-1.7321,0;0,1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;3,-1.7321,0;2,-1.7321,0;1,-1.7321,0;4.5,7.7942,0;3,8.6603,0;1.866,-3.2321,0;1,-2.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;6,-2.2321,0;6,-1.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;5,-1.2321,0;5,-2.2321,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;4,-1.2321,0;4,-2.2321,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3,-1.2321,0;3,-2.2321,0;2,-1.2321,0;2,-2.2321,0;1,-1.2321,0;3.25,9.0933,0;1.866,-3.7321,0;
Duplicates	ChEBI15655;ChEBI39573;ChEBI91272_s0;ChEBI165781_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15655.sdf