CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185632 (100239)

Formula C₁₈H₃₄O₄

MW 314.46

InChIKey IJZHVZJCTHEXLZ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 18

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 4.78

logP 5.5766

PSA 66.76

MR 92.5946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.92476

PM7_Total_Energy_ev -3850.18382

PM7_Electronic_Energy_ev -30407.04324

PM7_Dipole_Debye 3.43031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.763

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 372.56

PM7_COSMO_Volue_cubic_ang 457.79

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 9.763

PM7_Energy_Gap_ev 10.297

PM7_Global_Hardness_ev 5.1485

PM7_Global_Softness_ev 0.1942313295134505

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.287125

PM7_Electrophilicity_ev 2.0679431144993687

OPENEYE_Name (~{E},13~{R})-13-hydroperoxyoctadec-11-enoic acid

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

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

InChI 1/C18H34O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m1/s1

AuxInfo 1/1/N:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,19,20,21,22/E:(19,20)/F:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,20,19,21,22/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13s14;s10;s16;s2s17;d3;s3;;s18s21;s1;s2;s4;s4;s4;s5;s5;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;-5,8.6603,0;-6.5,-.866,0;-.5,.866,0;-4.5,7.7942,0;-5.5,-.866,0;-1,1.7321,0;-4,6.9282,0;-4.5,-.866,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-4.5,9.5263,0;-6,8.6603,0;-2.366,-2.366,0;-1.5,-1.866,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.5,-.366,0;-4.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-.366,0;-6.25,9.0933,0;-2.366,-2.866,0;

Duplicates ChEBI185632

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185632.sdf

Formula	C₁₈H₃₄O₄
MW	314.46
InChIKey	IJZHVZJCTHEXLZ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	18
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	4.78
logP	5.5766
PSA	66.76
MR	92.5946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.92476
PM7_Total_Energy_ev	-3850.18382
PM7_Electronic_Energy_ev	-30407.04324
PM7_Dipole_Debye	3.43031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.763
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	372.56
PM7_COSMO_Volue_cubic_ang	457.79
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	9.763
PM7_Energy_Gap_ev	10.297
PM7_Global_Hardness_ev	5.1485
PM7_Global_Softness_ev	0.1942313295134505
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.287125
PM7_Electrophilicity_ev	2.0679431144993687
OPENEYE_Name	(~{E},13~{R})-13-hydroperoxyoctadec-11-enoic acid
SMILES	C(=CC(CCCCC)OO)CCCCCCCCCC(=O)O
Canonical_SMILES	CCCCC[C@H](/C=C/CCCCCCCCCC(=O)O)OO
InChI	1/C18H34O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m1/s1
AuxInfo	1/1/N:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,19,20,21,22/E:(19,20)/F:4,7,10,13,11,15,8,14,5,12,16,1,9,17,2,6,18,3,20,19,21,22/rA:56cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s11;s12;s13s14;s10;s16;s2s17;d3;s3;;s18s21;s1;s2;s4;s4;s4;s5;s5;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;-5,8.6603,0;-6.5,-.866,0;-.5,.866,0;-4.5,7.7942,0;-5.5,-.866,0;-1,1.7321,0;-4,6.9282,0;-4.5,-.866,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-4.5,9.5263,0;-6,8.6603,0;-2.366,-2.366,0;-1.5,-1.866,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.5,-1.366,0;-5.5,-.366,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.5,-.366,0;-4.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-2.5,-1.366,0;-1.5,-.366,0;-6.25,9.0933,0;-2.366,-2.866,0;
Duplicates	ChEBI185632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185632.sdf