CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50097 (14309)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey ITZHGZMZQUJODL-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 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.7018

PSA 66.76

MR 92.1206

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.35568

PM7_Total_Energy_ev -3822.44763

PM7_Electronic_Energy_ev -30822.45574

PM7_Dipole_Debye 3.76298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev 0.222

PM7_COSMO_Area_square_ang 357.33

PM7_COSMO_Volue_cubic_ang 446.33

PM7_Electron_Affinity_ev -0.222

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 2.132744094488189

OPENEYE_Name (9~{Z},12~{E})-13-hydroperoxyoctadeca-9,12-dienoic acid

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

Canonical_SMILES CCCCC/C(=CC/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/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(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/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15+

AuxInfo 1/1/N:6,11,15,12,8,16,2,18,1,17,13,7,14,9,3,10,4,5,19,20,21,22/E:(19,20)/F:6,11,15,12,8,16,2,18,1,17,13,7,14,9,3,10,4,5,20,19,21,22/rA:54nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s3;s2;s4;s5;s6;s8;s9;s10;s11s13;s12;s14;s16s17;d5;s5;;s4s21;s1;s2;s3;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;s20;s21;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,2.5981,0;3.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3,-6.9282,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;2.5,-6.0622,0;2.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;4.5,-7.7942,0;-2,3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;2.5,3.0981,0;2.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;-2.25,3.8971,0;

Duplicates ChEBI50097

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50097.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	ITZHGZMZQUJODL-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	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.7018
PSA	66.76
MR	92.1206
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.35568
PM7_Total_Energy_ev	-3822.44763
PM7_Electronic_Energy_ev	-30822.45574
PM7_Dipole_Debye	3.76298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	0.222
PM7_COSMO_Area_square_ang	357.33
PM7_COSMO_Volue_cubic_ang	446.33
PM7_Electron_Affinity_ev	-0.222
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	2.132744094488189
OPENEYE_Name	(9~{Z},12~{E})-13-hydroperoxyoctadeca-9,12-dienoic acid
SMILES	C(=CCCCCCCCC(=O)O)CC=C(CCCCC)OO
Canonical_SMILES	CCCCC/C(=CC/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/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(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/h7,9,15,21H,2-6,8,10-14,16H2,1H3,(H,19,20)/b9-7-,17-15+
AuxInfo	1/1/N:6,11,15,12,8,16,2,18,1,17,13,7,14,9,3,10,4,5,19,20,21,22/E:(19,20)/F:6,11,15,12,8,16,2,18,1,17,13,7,14,9,3,10,4,5,20,19,21,22/rA:54nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s3;s2;s4;s5;s6;s8;s9;s10;s11s13;s12;s14;s16s17;d5;s5;;s4s21;s1;s2;s3;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;s20;s21;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,2.5981,0;3.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3,-6.9282,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;2.5,-6.0622,0;2.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;3,-8.6603,0;4.5,-7.7942,0;-2,3.4641,0;-1,3.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;2.5,3.0981,0;2.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;-2.25,3.8971,0;
Duplicates	ChEBI50097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50097.sdf