CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191339 (105173)

Formula C₄₇H₈₀O₅

MW 725.15

InChIKey RBLNKGWUAWKJKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 41

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 14.18

logP 13.7335

PSA 72.83

MR 228.931

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.50479

PM7_Total_Energy_ev -8330.45924

PM7_Electronic_Energy_ev -110093.73624

PM7_Dipole_Debye 3.13091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev 0.959

PM7_COSMO_Area_square_ang 737.49

PM7_COSMO_Volue_cubic_ang 1093.05

PM7_Electron_Affinity_ev -0.959

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 10.294

PM7_Global_Hardness_ev 5.147

PM7_Global_Softness_ev 0.19428793471925393

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.28675

PM7_Electrophilicity_ev 1.703841461045269

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3

InChI_3D 1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,29-27-,35-33-/t45-/m0/s1

AuxInfo 1/0/N:16,15,27,21,32,9,36,7,37,19,33,5,29,3,23,17,11,1,12,2,24,30,34,38,18,40,4,42,6,44,20,43,8,41,10,39,22,35,28,31,25,26,45,46,47,13,14,50,48,49,51,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;s27;s29;s30;s31;s32;s33s36;s34;s35;s38;s39;s40;s41;s42s43;;;s45s46;d13;d14;s45;s13s46;s14s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-12,-17.7321,0;-12.866,-17.2321,0;-9.5,-2.5981,0;-12.866,-3.2321,0;-2,6.9282,0;-12,-25.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12,-18.7321,0;-12.866,-16.2321,0;-8.5,-2.5981,0;-12.866,-4.2321,0;-12,-24.7321,0;-7.5,-2.5981,0;-12,-19.7321,0;-12.866,-15.2321,0;-12.866,-5.2321,0;-12,-23.7321,0;-12,-20.7321,0;-12.866,-14.2321,0;-12.866,-6.2321,0;-12,-22.7321,0;-12,-21.7321,0;-12.866,-13.2321,0;-12.866,-7.2321,0;-12.866,-12.2321,0;-12.866,-8.2321,0;-12.866,-11.2321,0;-12.866,-9.2321,0;-12.866,-10.2321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-13.732,-2.7321,0;-14,-1.7321,0;-10,-1.7321,0;-12,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-11.567,-17.4821,0;-13.299,-17.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.5,-25.7321,0;-11.5,-25.7321,0;-12,-26.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.5,-18.7321,0;-11.5,-18.7321,0;-12.366,-16.2321,0;-13.366,-16.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.366,-4.2321,0;-12.366,-4.2321,0;-11.5,-24.7321,0;-12.5,-24.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.5,-19.7321,0;-11.5,-19.7321,0;-12.366,-15.2321,0;-13.366,-15.2321,0;-13.366,-5.2321,0;-12.366,-5.2321,0;-11.5,-23.7321,0;-12.5,-23.7321,0;-12.5,-20.7321,0;-11.5,-20.7321,0;-12.366,-14.2321,0;-13.366,-14.2321,0;-13.366,-6.2321,0;-12.366,-6.2321,0;-11.5,-22.7321,0;-12.5,-22.7321,0;-12.5,-21.7321,0;-11.5,-21.7321,0;-12.366,-13.2321,0;-13.366,-13.2321,0;-13.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-12.2321,0;-13.366,-12.2321,0;-13.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-11.2321,0;-13.366,-11.2321,0;-13.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-10.2321,0;-13.366,-10.2321,0;-13,-1.2321,0;-13,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-12,-1.2321,0;-14.25,-1.299,0;

Duplicates ChEBI191339

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191339.sdf

Formula	C₄₇H₈₀O₅
MW	725.15
InChIKey	RBLNKGWUAWKJKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	41
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	14.18
logP	13.7335
PSA	72.83
MR	228.931
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.50479
PM7_Total_Energy_ev	-8330.45924
PM7_Electronic_Energy_ev	-110093.73624
PM7_Dipole_Debye	3.13091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	0.959
PM7_COSMO_Area_square_ang	737.49
PM7_COSMO_Volue_cubic_ang	1093.05
PM7_Electron_Affinity_ev	-0.959
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	10.294
PM7_Global_Hardness_ev	5.147
PM7_Global_Softness_ev	0.19428793471925393
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.28675
PM7_Electrophilicity_ev	1.703841461045269
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3
InChI_3D	1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,29-27-,35-33-/t45-/m0/s1
AuxInfo	1/0/N:16,15,27,21,32,9,36,7,37,19,33,5,29,3,23,17,11,1,12,2,24,30,34,38,18,40,4,42,6,44,20,43,8,41,10,39,22,35,28,31,25,26,45,46,47,13,14,50,48,49,51,52/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s25;s23;s24;s26;s27;s29;s30;s31;s32;s33s36;s34;s35;s38;s39;s40;s41;s42s43;;;s45s46;d13;d14;s45;s13s46;s14s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s50;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-12,-17.7321,0;-12.866,-17.2321,0;-9.5,-2.5981,0;-12.866,-3.2321,0;-2,6.9282,0;-12,-25.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-12,-18.7321,0;-12.866,-16.2321,0;-8.5,-2.5981,0;-12.866,-4.2321,0;-12,-24.7321,0;-7.5,-2.5981,0;-12,-19.7321,0;-12.866,-15.2321,0;-12.866,-5.2321,0;-12,-23.7321,0;-12,-20.7321,0;-12.866,-14.2321,0;-12.866,-6.2321,0;-12,-22.7321,0;-12,-21.7321,0;-12.866,-13.2321,0;-12.866,-7.2321,0;-12.866,-12.2321,0;-12.866,-8.2321,0;-12.866,-11.2321,0;-12.866,-9.2321,0;-12.866,-10.2321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-13.732,-2.7321,0;-14,-1.7321,0;-10,-1.7321,0;-12,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-11.567,-17.4821,0;-13.299,-17.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.5,-25.7321,0;-11.5,-25.7321,0;-12,-26.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.5,-18.7321,0;-11.5,-18.7321,0;-12.366,-16.2321,0;-13.366,-16.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.366,-4.2321,0;-12.366,-4.2321,0;-11.5,-24.7321,0;-12.5,-24.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.5,-19.7321,0;-11.5,-19.7321,0;-12.366,-15.2321,0;-13.366,-15.2321,0;-13.366,-5.2321,0;-12.366,-5.2321,0;-11.5,-23.7321,0;-12.5,-23.7321,0;-12.5,-20.7321,0;-11.5,-20.7321,0;-12.366,-14.2321,0;-13.366,-14.2321,0;-13.366,-6.2321,0;-12.366,-6.2321,0;-11.5,-22.7321,0;-12.5,-22.7321,0;-12.5,-21.7321,0;-11.5,-21.7321,0;-12.366,-13.2321,0;-13.366,-13.2321,0;-13.366,-7.2321,0;-12.366,-7.2321,0;-12.366,-12.2321,0;-13.366,-12.2321,0;-13.366,-8.2321,0;-12.366,-8.2321,0;-12.366,-11.2321,0;-13.366,-11.2321,0;-13.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-10.2321,0;-13.366,-10.2321,0;-13,-1.2321,0;-13,-2.2321,0;-11,-2.2321,0;-11,-1.2321,0;-12,-1.2321,0;-14.25,-1.299,0;
Duplicates	ChEBI191339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191339.sdf