CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178187 (94331)

Formula C₆₅H₁₁₀O₅

MW 971.58

InChIKey WGBIJFZCTCIYIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 180

Number_Heavy_Atoms 70

Number_Rings 0

Number_Bonds 179

Rotat_Bonds 55

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 21.26

logP 20.3473

PSA 61.83

MR 313.958

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.14022

PM7_Total_Energy_ev -10946.37263

PM7_Electronic_Energy_ev -180598.10526

PM7_Dipole_Debye 1.69807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 904.57

PM7_COSMO_Volue_cubic_ang 1487.81

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 1.8256695487240122

OPENEYE_Name [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C65H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-36,40-41,43-44,50,53,63H,4-15,18,21-24,27,30-32,37-39,42,45-49,51-52,54-62H2,1-3H3

InChI_3D 1S/C65H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-36,40-41,43-44,50,53,63H,4-15,18,21-24,27,30-32,37-39,42,45-49,51-52,54-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,53-50-/t63-/m1/s1

AuxInfo 1/0/N:22,21,23,38,37,39,45,44,46,41,40,48,33,32,49,17,16,50,13,12,51,29,28,52,9,8,53,5,4,54,26,25,6,2,10,1,30,24,55,14,3,56,18,7,57,34,27,58,42,11,59,47,15,60,43,31,61,35,36,62,64,63,65,19,20,66,67,70,68,69/rA:180cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15;s16;s17;s18;s19;s20s31;s21;s22;s23;s32;s33;s34;s35;s37s40;s38s41;s39;s42s43;s46;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;;;s63s64;d19;d20;s19s63;s20s65;s62s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;5.634,16.0981,0;5.634,14.0981,0;-.5,2.5981,0;0,-3.4641,0;6.5,16.5981,0;6.5,13.5981,0;1.5,2.5981,0;1,-5.1962,0;6.5,18.5981,0;6.5,11.5981,0;2,3.4641,0;2,-5.1962,0;7.366,19.0981,0;7.366,11.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;7.366,24.0981,0;6.5,-17.4019,0;-.5,.866,0;0,-1.7321,0;5.634,15.0981,0;.5,2.5981,0;.5,-4.3301,0;6.5,17.5981,0;6.5,12.5981,0;3,3.4641,0;2.5,-6.0622,0;7.366,20.0981,0;7.366,10.0981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;7.366,23.0981,0;6.5,-16.4019,0;3,-6.9282,0;7.366,21.0981,0;7.366,9.0981,0;7.366,7.0981,0;3.5,-7.7942,0;7.366,22.0981,0;6.5,-15.4019,0;7.366,8.0981,0;6.5,-14.4019,0;6.5,-13.4019,0;6.5,-12.4019,0;6.5,-11.4019,0;6.5,-10.4019,0;6.5,-9.4019,0;6.5,-8.4019,0;6.5,-7.4019,0;6.5,-6.4019,0;6.5,-5.4019,0;6.5,-4.4019,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,-1.4019,0;6.5,-.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;5.201,16.3481,0;5.201,13.8481,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,16.3481,0;6.933,13.8481,0;1.75,2.1651,0;.75,-5.6292,0;6.067,18.8481,0;6.067,11.3481,0;1.75,3.8971,0;2.25,-4.7631,0;7.799,18.8481,0;7.799,11.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;6.866,24.0981,0;7.866,24.0981,0;7.366,24.5981,0;7,-17.4019,0;6,-17.4019,0;6.5,-17.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.134,15.0981,0;6.134,15.0981,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,17.5981,0;7,17.5981,0;6,12.5981,0;7,12.5981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;6.866,20.0981,0;7.866,20.0981,0;6.866,10.0981,0;7.866,10.0981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;7.866,23.0981,0;6.866,23.0981,0;6,-16.4019,0;7,-16.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;6.866,21.0981,0;7.866,21.0981,0;6.866,9.0981,0;7.866,9.0981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;7.866,22.0981,0;6.866,22.0981,0;6,-15.4019,0;7,-15.4019,0;6.866,8.0981,0;7.866,8.0981,0;6,-14.4019,0;7,-14.4019,0;6,-13.4019,0;7,-13.4019,0;6,-12.4019,0;7,-12.4019,0;6,-11.4019,0;7,-11.4019,0;7,-10.4019,0;6,-10.4019,0;7,-9.4019,0;6,-9.4019,0;7,-8.4019,0;6,-8.4019,0;7,-7.4019,0;6,-7.4019,0;7,-6.4019,0;6,-6.4019,0;7,-5.4019,0;6,-5.4019,0;7,-4.4019,0;6,-4.4019,0;7,-3.4019,0;6,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,-1.4019,0;6,-1.4019,0;7,-.4019,0;6,-.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;

Duplicates ChEBI178187

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178187.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178187.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178187.sdf

Formula	C₆₅H₁₁₀O₅
MW	971.58
InChIKey	WGBIJFZCTCIYIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	180
Number_Heavy_Atoms	70
Number_Rings	0
Number_Bonds	179
Rotat_Bonds	55
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	21.26
logP	20.3473
PSA	61.83
MR	313.958
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.14022
PM7_Total_Energy_ev	-10946.37263
PM7_Electronic_Energy_ev	-180598.10526
PM7_Dipole_Debye	1.69807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	904.57
PM7_COSMO_Volue_cubic_ang	1487.81
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	1.8256695487240122
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-octadecoxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C65H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-36,40-41,43-44,50,53,63H,4-15,18,21-24,27,30-32,37-39,42,45-49,51-52,54-62H2,1-3H3
InChI_3D	1S/C65H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,33-36,40-41,43-44,50,53,63H,4-15,18,21-24,27,30-32,37-39,42,45-49,51-52,54-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,53-50-/t63-/m1/s1
AuxInfo	1/0/N:22,21,23,38,37,39,45,44,46,41,40,48,33,32,49,17,16,50,13,12,51,29,28,52,9,8,53,5,4,54,26,25,6,2,10,1,30,24,55,14,3,56,18,7,57,34,27,58,42,11,59,47,15,60,43,31,61,35,36,62,64,63,65,19,20,66,67,70,68,69/rA:180cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15;s16;s17;s18;s19;s20s31;s21;s22;s23;s32;s33;s34;s35;s37s40;s38s41;s39;s42s43;s46;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;;;s63s64;d19;d20;s19s63;s20s65;s62s64;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;5.634,16.0981,0;5.634,14.0981,0;-.5,2.5981,0;0,-3.4641,0;6.5,16.5981,0;6.5,13.5981,0;1.5,2.5981,0;1,-5.1962,0;6.5,18.5981,0;6.5,11.5981,0;2,3.4641,0;2,-5.1962,0;7.366,19.0981,0;7.366,11.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;7.366,24.0981,0;6.5,-17.4019,0;-.5,.866,0;0,-1.7321,0;5.634,15.0981,0;.5,2.5981,0;.5,-4.3301,0;6.5,17.5981,0;6.5,12.5981,0;3,3.4641,0;2.5,-6.0622,0;7.366,20.0981,0;7.366,10.0981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;7.366,23.0981,0;6.5,-16.4019,0;3,-6.9282,0;7.366,21.0981,0;7.366,9.0981,0;7.366,7.0981,0;3.5,-7.7942,0;7.366,22.0981,0;6.5,-15.4019,0;7.366,8.0981,0;6.5,-14.4019,0;6.5,-13.4019,0;6.5,-12.4019,0;6.5,-11.4019,0;6.5,-10.4019,0;6.5,-9.4019,0;6.5,-8.4019,0;6.5,-7.4019,0;6.5,-6.4019,0;6.5,-5.4019,0;6.5,-4.4019,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,-1.4019,0;6.5,-.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;5.201,16.3481,0;5.201,13.8481,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,16.3481,0;6.933,13.8481,0;1.75,2.1651,0;.75,-5.6292,0;6.067,18.8481,0;6.067,11.3481,0;1.75,3.8971,0;2.25,-4.7631,0;7.799,18.8481,0;7.799,11.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;6.866,24.0981,0;7.866,24.0981,0;7.366,24.5981,0;7,-17.4019,0;6,-17.4019,0;6.5,-17.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.134,15.0981,0;6.134,15.0981,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,17.5981,0;7,17.5981,0;6,12.5981,0;7,12.5981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;6.866,20.0981,0;7.866,20.0981,0;6.866,10.0981,0;7.866,10.0981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;7.866,23.0981,0;6.866,23.0981,0;6,-16.4019,0;7,-16.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;6.866,21.0981,0;7.866,21.0981,0;6.866,9.0981,0;7.866,9.0981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;7.866,22.0981,0;6.866,22.0981,0;6,-15.4019,0;7,-15.4019,0;6.866,8.0981,0;7.866,8.0981,0;6,-14.4019,0;7,-14.4019,0;6,-13.4019,0;7,-13.4019,0;6,-12.4019,0;7,-12.4019,0;6,-11.4019,0;7,-11.4019,0;7,-10.4019,0;6,-10.4019,0;7,-9.4019,0;6,-9.4019,0;7,-8.4019,0;6,-8.4019,0;7,-7.4019,0;6,-7.4019,0;7,-6.4019,0;6,-6.4019,0;7,-5.4019,0;6,-5.4019,0;7,-4.4019,0;6,-4.4019,0;7,-3.4019,0;6,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,-1.4019,0;6,-1.4019,0;7,-.4019,0;6,-.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
Duplicates	ChEBI178187
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178187.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178187.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178187.sdf