CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194414_s0 (107655)

Formula C₂₀H₃₅O₄

MW 339.49

InChIKey GVCORSDPHAPZSB-UQAUOWQYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 6.1328

PSA 66.76

MR 101.735

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.00441

PM7_Total_Energy_ev -4110.25336

PM7_Electronic_Energy_ev -32944.07305

PM7_Dipole_Debye 31.17687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.365

PM7_LUMO_Energy_ev 1.944

PM7_COSMO_Area_square_ang 404.58

PM7_COSMO_Volue_cubic_ang 499.63

PM7_Electron_Affinity_ev -1.944

PM7_Ionization_Energy_ev 4.365

PM7_Energy_Gap_ev 6.309

PM7_Global_Hardness_ev 3.1545

PM7_Global_Softness_ev 0.3170074496750674

PM7_Chemical_Potential_ev -1.2105

PM7_Electronigativity_ev 1.2105

PM7_Back_Donation_Energy_ev -0.788625

PM7_Electrophilicity_ev 0.2322571326676177

OPENEYE_Name (10~{E},12~{R},14~{Z})-12-hydroperoxyicosa-10,14-dienoate

SMILES C(=CCC(C=CCCCCCCCCC(=O)[O-])OO)CCCCC

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

InChI 1/C20H36O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h10,13-14,17,19,23H,2-9,11-12,15-16,18H2,1H3,(H,21,22)/p-1/fC20H35O4/q-1

InChI_3D 1S/C20H36O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h10,13-14,17,19,23H,2-9,11-12,15-16,18H2,1H3,(H,21,22)/b13-10-,17-14+/t19-/m1/s1

AuxInfo 1/1/N:6,11,15,12,7,16,18,13,19,1,8,17,2,3,14,9,4,10,20,5,21,22,23,24/E:(21,22)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s3;s2;s5;s6;s7;s8;s10;s11s12;s13;s14;s16;s17s18;s4s9;s5;d5;;s20s23;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;s18;s19;s19;s20;s23;/rC:;-.5,-.866,0;.5,-4.3301,0;1,-3.4641,0;5,-12.1244,0;-2.5,4.3301,0;-.5,.866,0;1,-5.1962,0;0,-1.7321,0;4.5,-11.2583,0;-2,3.4641,0;-1,1.7321,0;1.5,-6.0622,0;4,-10.3923,0;-1.5,2.5981,0;2,-6.9282,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;.5,-2.5981,0;6,-12.1244,0;4.5,-12.9904,0;-1.2321,-2.5981,0;-.366,-3.0981,0;.5,0,0;-1,-.866,0;0,-4.3301,0;1.5,-3.4641,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;1.433,-4.9462,0;.567,-5.4462,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-11.5083,0;4.933,-11.0083,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;1.933,-5.8122,0;1.067,-6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;-1.067,2.8481,0;-1.933,2.3481,0;2.433,-6.6782,0;1.567,-7.1782,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;.933,-2.3481,0;-1.6651,-2.8481,0;

Duplicates ChEBI194414_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194414_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194414_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194414_s0.sdf

Formula	C₂₀H₃₅O₄
MW	339.49
InChIKey	GVCORSDPHAPZSB-UQAUOWQYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	6.1328
PSA	66.76
MR	101.735
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.00441
PM7_Total_Energy_ev	-4110.25336
PM7_Electronic_Energy_ev	-32944.07305
PM7_Dipole_Debye	31.17687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.365
PM7_LUMO_Energy_ev	1.944
PM7_COSMO_Area_square_ang	404.58
PM7_COSMO_Volue_cubic_ang	499.63
PM7_Electron_Affinity_ev	-1.944
PM7_Ionization_Energy_ev	4.365
PM7_Energy_Gap_ev	6.309
PM7_Global_Hardness_ev	3.1545
PM7_Global_Softness_ev	0.3170074496750674
PM7_Chemical_Potential_ev	-1.2105
PM7_Electronigativity_ev	1.2105
PM7_Back_Donation_Energy_ev	-0.788625
PM7_Electrophilicity_ev	0.2322571326676177
OPENEYE_Name	(10~{E},12~{R},14~{Z})-12-hydroperoxyicosa-10,14-dienoate
SMILES	C(=CCC(C=CCCCCCCCCC(=O)[O-])OO)CCCCC
Canonical_SMILES	CCCCC/C=CC[C@H](/C=C/CCCCCCCCC(=O)O)OO
InChI	1/C20H36O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h10,13-14,17,19,23H,2-9,11-12,15-16,18H2,1H3,(H,21,22)/p-1/fC20H35O4/q-1
InChI_3D	1S/C20H36O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h10,13-14,17,19,23H,2-9,11-12,15-16,18H2,1H3,(H,21,22)/b13-10-,17-14+/t19-/m1/s1
AuxInfo	1/1/N:6,11,15,12,7,16,18,13,19,1,8,17,2,3,14,9,4,10,20,5,21,22,23,24/E:(21,22)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s3;s2;s5;s6;s7;s8;s10;s11s12;s13;s14;s16;s17s18;s4s9;s5;d5;;s20s23;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;s18;s19;s19;s20;s23;/rC:;-.5,-.866,0;.5,-4.3301,0;1,-3.4641,0;5,-12.1244,0;-2.5,4.3301,0;-.5,.866,0;1,-5.1962,0;0,-1.7321,0;4.5,-11.2583,0;-2,3.4641,0;-1,1.7321,0;1.5,-6.0622,0;4,-10.3923,0;-1.5,2.5981,0;2,-6.9282,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;.5,-2.5981,0;6,-12.1244,0;4.5,-12.9904,0;-1.2321,-2.5981,0;-.366,-3.0981,0;.5,0,0;-1,-.866,0;0,-4.3301,0;1.5,-3.4641,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;1.433,-4.9462,0;.567,-5.4462,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-11.5083,0;4.933,-11.0083,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;1.933,-5.8122,0;1.067,-6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;-1.067,2.8481,0;-1.933,2.3481,0;2.433,-6.6782,0;1.567,-7.1782,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;.933,-2.3481,0;-1.6651,-2.8481,0;
Duplicates	ChEBI194414_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194414_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194414_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194414_s0.sdf