CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15657 (5062)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey PLWDMWAXENHPLY-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 4.12

logP 5.3526

PSA 66.76

MR 92.1206

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.13428

PM7_Total_Energy_ev -3822.40234

PM7_Electronic_Energy_ev -29363.8308

PM7_Dipole_Debye 2.7277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev 0.307

PM7_COSMO_Area_square_ang 373.79

PM7_COSMO_Volue_cubic_ang 446.78

PM7_Electron_Affinity_ev -0.307

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 10.085

PM7_Global_Hardness_ev 5.0425

PM7_Global_Softness_ev 0.1983143282102132

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.260625

PM7_Electrophilicity_ev 2.223595463559742

OPENEYE_Name (9~{Z},11~{S},12~{Z})-11-hydroperoxyoctadeca-9,12-dienoic acid

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

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

InChI 1/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1

AuxInfo 1/1/N:6,10,14,11,15,12,17,7,8,16,1,2,13,3,4,9,18,5,19,20,21,22/E:(19,20)/F:6,10,14,11,15,12,17,7,8,16,1,2,13,3,4,9,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s5;s6;s7;s8;s9;s10s11;s12;s13;s15s16;s3s4;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:;0,-3.4641,0;-.5,-.866,0;.5,-2.5981,0;4,-10.3923,0;-2.5,4.3301,0;-.5,.866,0;.5,-4.3301,0;3.5,-9.5263,0;-2,3.4641,0;-1,1.7321,0;1,-5.1962,0;3,-8.6603,0;-1.5,2.5981,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;0,-1.7321,0;3.5,-11.2583,0;5,-10.3923,0;1.7321,-1.7321,0;.866,-1.2321,0;.5,0,0;-.5,-3.4641,0;-1,-.866,0;1,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;-1.067,2.8481,0;-1.933,2.3481,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;-.433,-1.9821,0;5.25,-10.8253,0;2.1651,-1.4821,0;

Duplicates ChEBI15657;ChEBI134247

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15657.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	PLWDMWAXENHPLY-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	4.12
logP	5.3526
PSA	66.76
MR	92.1206
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.13428
PM7_Total_Energy_ev	-3822.40234
PM7_Electronic_Energy_ev	-29363.8308
PM7_Dipole_Debye	2.7277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	0.307
PM7_COSMO_Area_square_ang	373.79
PM7_COSMO_Volue_cubic_ang	446.78
PM7_Electron_Affinity_ev	-0.307
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	10.085
PM7_Global_Hardness_ev	5.0425
PM7_Global_Softness_ev	0.1983143282102132
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.260625
PM7_Electrophilicity_ev	2.223595463559742
OPENEYE_Name	(9~{Z},11~{S},12~{Z})-11-hydroperoxyoctadeca-9,12-dienoic acid
SMILES	C(=CC(C=CCCCCCCCC(=O)O)OO)CCCCC
Canonical_SMILES	CCCCC/C=C[C@@H](/C=CCCCCCCCC(=O)O)OO
InChI	1/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/b14-11-,15-12-/t17-/m0/s1
AuxInfo	1/1/N:6,10,14,11,15,12,17,7,8,16,1,2,13,3,4,9,18,5,19,20,21,22/E:(19,20)/F:6,10,14,11,15,12,17,7,8,16,1,2,13,3,4,9,18,5,20,19,21,22/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1;s2;s5;s6;s7;s8;s9;s10s11;s12;s13;s15s16;s3s4;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:;0,-3.4641,0;-.5,-.866,0;.5,-2.5981,0;4,-10.3923,0;-2.5,4.3301,0;-.5,.866,0;.5,-4.3301,0;3.5,-9.5263,0;-2,3.4641,0;-1,1.7321,0;1,-5.1962,0;3,-8.6603,0;-1.5,2.5981,0;1.5,-6.0622,0;2.5,-7.7942,0;2,-6.9282,0;0,-1.7321,0;3.5,-11.2583,0;5,-10.3923,0;1.7321,-1.7321,0;.866,-1.2321,0;.5,0,0;-.5,-3.4641,0;-1,-.866,0;1,-2.5981,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.933,-4.0801,0;.067,-4.5801,0;3.067,-9.7763,0;3.933,-9.2763,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;1.433,-4.9462,0;.567,-5.4462,0;2.567,-8.9103,0;3.433,-8.4103,0;-1.067,2.8481,0;-1.933,2.3481,0;1.933,-5.8122,0;1.067,-6.3122,0;2.067,-8.0442,0;2.933,-7.5442,0;2.433,-6.6782,0;1.567,-7.1782,0;-.433,-1.9821,0;5.25,-10.8253,0;2.1651,-1.4821,0;
Duplicates	ChEBI15657;ChEBI134247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15657.sdf