CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186020 (100593)

Formula C₅₇H₉₀O₆

MW 871.33

InChIKey RORKNJAPPCTUJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 153

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 152

Rotat_Bonds 46

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 16.08

logP 16.5291

PSA 78.9

MR 275.228

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.10545

PM7_Total_Energy_ev -9987.56802

PM7_Electronic_Energy_ev -149681.09756

PM7_Dipole_Debye 1.73914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 824.55

PM7_COSMO_Volue_cubic_ang 1322.21

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 10.097

PM7_Global_Hardness_ev 5.0485

PM7_Global_Softness_ev 0.19807863721897592

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.262125

PM7_Electrophilicity_ev 1.8087354907398236

OPENEYE_Name [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,35-36,39,41,44,54H,4-6,9,12-15,18,21-23,27,31,33-34,37-38,40,42-43,45-53H2,1-3H3

InChI_3D 1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,35-36,39,41,44,54H,4-6,9,12-15,18,21-23,27,31,33-34,37-38,40,42-43,45-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-,39-36-,44-41-/t54-/m1/s1

AuxInfo 1/0/N:24,25,26,35,36,42,17,18,46,13,14,48,31,32,50,9,10,52,5,6,54,28,30,3,8,1,27,2,4,12,29,7,34,53,11,16,51,33,20,49,15,38,47,19,43,44,37,45,40,39,41,56,55,57,22,21,23,59,58,60,62,61,63/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21s37;s22;s23;s26;s38;s40;s41s43;s42;s44;s46;s47;s48;s49;s50;s51;s52s53;;;s55s56;d21;d22;d23;s21s55;s22s56;s23s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;10.866,13.232,0;1.5,2.5981,0;10.866,11.232,0;-3,-1.7321,0;11.7321,13.732,0;2,1.7321,0;10,10.732,0;-5,-1.7321,0;11.7321,15.732,0;4,1.7321,0;10,8.732,0;-5.5,-2.5981,0;12.5981,16.232,0;4.5,.866,0;9.134,8.232,0;7.5,.866,0;12.5,2.5981,0;9.134,3.2321,0;-4.5,-4.3301,0;12.5981,18.232,0;25.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,12.232,0;-4,-1.7321,0;11.7321,14.732,0;3,1.7321,0;10,9.732,0;-5,-3.4641,0;12.5981,17.232,0;5.5,.866,0;9.134,7.232,0;6.5,.866,0;13.5,2.5981,0;9.134,4.232,0;24.5,2.5981,0;9.134,6.232,0;14.5,2.5981,0;9.134,5.232,0;23.5,2.5981,0;15.5,2.5981,0;22.5,2.5981,0;16.5,2.5981,0;21.5,2.5981,0;17.5,2.5981,0;20.5,2.5981,0;18.5,2.5981,0;19.5,2.5981,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,0,0;12,3.4641,0;8.268,2.7321,0;8,1.7321,0;12,1.732,0;10,2.7321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;10.433,13.482,0;1.75,3.0311,0;11.299,10.982,0;-2.75,-2.1651,0;12.1651,13.482,0;1.75,1.299,0;9.567,10.982,0;-5.25,-1.299,0;11.299,15.982,0;4.25,2.1651,0;10.433,8.482,0;-6,-2.5981,0;13.0311,15.982,0;4.25,.433,0;8.701,8.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,18.232,0;13.0981,18.232,0;12.5981,18.732,0;25.5,3.0981,0;25.5,2.0981,0;26,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,12.232,0;10.366,12.232,0;-4,-1.2321,0;-4,-2.2321,0;11.2321,14.732,0;12.2321,14.732,0;3,2.2321,0;3,1.2321,0;10.5,9.732,0;9.5,9.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,17.232,0;13.0981,17.232,0;5.5,1.366,0;5.5,.366,0;9.634,7.232,0;8.634,7.232,0;6.5,.366,0;6.5,1.366,0;13.5,3.0981,0;13.5,2.0981,0;8.634,4.232,0;9.634,4.232,0;24.5,2.0981,0;24.5,3.0981,0;9.634,6.232,0;8.634,6.232,0;14.5,3.0981,0;14.5,2.0981,0;8.634,5.232,0;9.634,5.232,0;23.5,2.0981,0;23.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;22.5,2.0981,0;22.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;21.5,2.0981,0;21.5,3.0981,0;17.5,3.0981,0;17.5,2.0981,0;20.5,2.0981,0;20.5,3.0981,0;18.5,3.0981,0;18.5,2.0981,0;19.5,2.0981,0;19.5,3.0981,0;9,1.2321,0;9,2.2321,0;11,2.232,0;11,1.2321,0;10,1.2321,0;

Duplicates ChEBI186020

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186020.sdf

Formula	C₅₇H₉₀O₆
MW	871.33
InChIKey	RORKNJAPPCTUJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	153
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	152
Rotat_Bonds	46
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	16.08
logP	16.5291
PSA	78.9
MR	275.228
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.10545
PM7_Total_Energy_ev	-9987.56802
PM7_Electronic_Energy_ev	-149681.09756
PM7_Dipole_Debye	1.73914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	824.55
PM7_COSMO_Volue_cubic_ang	1322.21
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	10.097
PM7_Global_Hardness_ev	5.0485
PM7_Global_Softness_ev	0.19807863721897592
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.262125
PM7_Electrophilicity_ev	1.8087354907398236
OPENEYE_Name	[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,35-36,39,41,44,54H,4-6,9,12-15,18,21-23,27,31,33-34,37-38,40,42-43,45-53H2,1-3H3
InChI_3D	1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-26,28-30,32,35-36,39,41,44,54H,4-6,9,12-15,18,21-23,27,31,33-34,37-38,40,42-43,45-53H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-,39-36-,44-41-/t54-/m1/s1
AuxInfo	1/0/N:24,25,26,35,36,42,17,18,46,13,14,48,31,32,50,9,10,52,5,6,54,28,30,3,8,1,27,2,4,12,29,7,34,53,11,16,51,33,20,49,15,38,47,19,43,44,37,45,40,39,41,56,55,57,22,21,23,59,58,60,62,61,63/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21s37;s22;s23;s26;s38;s40;s41s43;s42;s44;s46;s47;s48;s49;s50;s51;s52s53;;;s55s56;d21;d22;d23;s21s55;s22s56;s23s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;10.866,13.232,0;1.5,2.5981,0;10.866,11.232,0;-3,-1.7321,0;11.7321,13.732,0;2,1.7321,0;10,10.732,0;-5,-1.7321,0;11.7321,15.732,0;4,1.7321,0;10,8.732,0;-5.5,-2.5981,0;12.5981,16.232,0;4.5,.866,0;9.134,8.232,0;7.5,.866,0;12.5,2.5981,0;9.134,3.2321,0;-4.5,-4.3301,0;12.5981,18.232,0;25.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,12.232,0;-4,-1.7321,0;11.7321,14.732,0;3,1.7321,0;10,9.732,0;-5,-3.4641,0;12.5981,17.232,0;5.5,.866,0;9.134,7.232,0;6.5,.866,0;13.5,2.5981,0;9.134,4.232,0;24.5,2.5981,0;9.134,6.232,0;14.5,2.5981,0;9.134,5.232,0;23.5,2.5981,0;15.5,2.5981,0;22.5,2.5981,0;16.5,2.5981,0;21.5,2.5981,0;17.5,2.5981,0;20.5,2.5981,0;18.5,2.5981,0;19.5,2.5981,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,0,0;12,3.4641,0;8.268,2.7321,0;8,1.7321,0;12,1.732,0;10,2.7321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;10.433,13.482,0;1.75,3.0311,0;11.299,10.982,0;-2.75,-2.1651,0;12.1651,13.482,0;1.75,1.299,0;9.567,10.982,0;-5.25,-1.299,0;11.299,15.982,0;4.25,2.1651,0;10.433,8.482,0;-6,-2.5981,0;13.0311,15.982,0;4.25,.433,0;8.701,8.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,18.232,0;13.0981,18.232,0;12.5981,18.732,0;25.5,3.0981,0;25.5,2.0981,0;26,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,12.232,0;10.366,12.232,0;-4,-1.2321,0;-4,-2.2321,0;11.2321,14.732,0;12.2321,14.732,0;3,2.2321,0;3,1.2321,0;10.5,9.732,0;9.5,9.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,17.232,0;13.0981,17.232,0;5.5,1.366,0;5.5,.366,0;9.634,7.232,0;8.634,7.232,0;6.5,.366,0;6.5,1.366,0;13.5,3.0981,0;13.5,2.0981,0;8.634,4.232,0;9.634,4.232,0;24.5,2.0981,0;24.5,3.0981,0;9.634,6.232,0;8.634,6.232,0;14.5,3.0981,0;14.5,2.0981,0;8.634,5.232,0;9.634,5.232,0;23.5,2.0981,0;23.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;22.5,2.0981,0;22.5,3.0981,0;16.5,3.0981,0;16.5,2.0981,0;21.5,2.0981,0;21.5,3.0981,0;17.5,3.0981,0;17.5,2.0981,0;20.5,2.0981,0;20.5,3.0981,0;18.5,3.0981,0;18.5,2.0981,0;19.5,2.0981,0;19.5,3.0981,0;9,1.2321,0;9,2.2321,0;11,2.232,0;11,1.2321,0;10,1.2321,0;
Duplicates	ChEBI186020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186020.sdf