CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189622 (103817)

Formula C₆₂H₁₀₈O₆

MW 949.53

InChIKey IFPAVYIZSLWUFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 176

Number_Heavy_Atoms 68

Number_Rings 0

Number_Bonds 175

Rotat_Bonds 55

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 21.17

logP 19.3756

PSA 78.9

MR 301.159

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.80169

PM7_Total_Energy_ev -10848.46734

PM7_Electronic_Energy_ev -173550.45655

PM7_Dipole_Debye 3.12181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 920.79

PM7_COSMO_Volue_cubic_ang 1496.75

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 10.464

PM7_Global_Hardness_ev 5.232

PM7_Global_Softness_ev 0.191131498470948

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.308

PM7_Electrophilicity_ev 1.7917526758409785

OPENEYE_Name [(2~{R})-3-heptadecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C62H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,35,38,44,47,59H,4-15,18,21-24,27,30-34,36-37,39-43,45-46,48-58H2,1-3H3

InChI_3D 1S/C62H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,35,38,44,47,59H,4-15,18,21-24,27,30-34,36-37,39-43,45-46,48-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,38-35-,47-44-/t59-/m1/s1

AuxInfo 1/0/N:17,16,18,31,30,32,40,39,41,35,34,45,25,24,49,11,10,53,7,6,56,22,21,58,8,4,59,12,2,26,36,19,42,46,1,57,50,3,55,54,20,52,51,5,48,47,9,44,43,23,38,37,33,28,27,29,61,60,62,14,13,15,64,63,65,67,66,68/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23s29;s24;s25;s26;s27;s28;s30s34;s31s35;s32;s36;s37;s38;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50s51;s52;s53;s55;s56;s57s58;;;s60s61;d13;d14;d15;s13s60;s14s61;s15s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,-17.866,0;-8.5,-15.866,0;-3,-1.7321,0;2,3.4641,0;-7.634,-18.366,0;-9.366,-15.366,0;-9.366,-3.366,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-7.634,-23.366,0;-7.634,17.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-8.5,-16.866,0;-4,-1.7321,0;3,3.4641,0;-7.634,-19.366,0;-9.366,-14.366,0;-9.366,-4.366,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-7.634,-22.366,0;-7.634,16.634,0;-5,-1.7321,0;4,3.4641,0;-7.634,-20.366,0;-9.366,-13.366,0;-9.366,-5.366,0;-7.634,3.634,0;5,3.4641,0;-7.634,-21.366,0;-7.634,15.634,0;-9.366,-12.366,0;-9.366,-6.366,0;-7.634,4.634,0;-7.634,14.634,0;-9.366,-11.366,0;-9.366,-7.366,0;-7.634,5.634,0;-7.634,13.634,0;-9.366,-10.366,0;-9.366,-8.366,0;-7.634,6.634,0;-7.634,12.634,0;-9.366,-9.366,0;-7.634,7.634,0;-7.634,11.634,0;-7.634,8.634,0;-7.634,10.634,0;-7.634,9.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-10.2321,-2.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-8.933,-18.116,0;-8.067,-15.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-7.201,-18.116,0;-9.799,-15.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,-23.366,0;-7.134,-23.366,0;-7.634,-23.866,0;-8.134,17.634,0;-7.134,17.634,0;-7.634,18.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-8,-16.866,0;-9,-16.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.134,-19.366,0;-7.134,-19.366,0;-8.866,-14.366,0;-9.866,-14.366,0;-9.866,-4.366,0;-8.866,-4.366,0;-8.134,2.634,0;-7.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-7.134,-22.366,0;-8.134,-22.366,0;-7.134,16.634,0;-8.134,16.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,-20.366,0;-7.134,-20.366,0;-8.866,-13.366,0;-9.866,-13.366,0;-9.866,-5.366,0;-8.866,-5.366,0;-8.134,3.634,0;-7.134,3.634,0;5,3.9641,0;5,2.9641,0;-7.134,-21.366,0;-8.134,-21.366,0;-7.134,15.634,0;-8.134,15.634,0;-8.866,-12.366,0;-9.866,-12.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.134,4.634,0;-7.134,4.634,0;-7.134,14.634,0;-8.134,14.634,0;-8.866,-11.366,0;-9.866,-11.366,0;-9.866,-7.366,0;-8.866,-7.366,0;-8.134,5.634,0;-7.134,5.634,0;-7.134,13.634,0;-8.134,13.634,0;-8.866,-10.366,0;-9.866,-10.366,0;-9.866,-8.366,0;-8.866,-8.366,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,12.634,0;-8.134,12.634,0;-8.866,-9.366,0;-9.866,-9.366,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,11.634,0;-8.134,11.634,0;-8.134,8.634,0;-7.134,8.634,0;-7.134,10.634,0;-8.134,10.634,0;-8.134,9.634,0;-7.134,9.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;

Duplicates ChEBI189622

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189622.sdf

Formula	C₆₂H₁₀₈O₆
MW	949.53
InChIKey	IFPAVYIZSLWUFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	176
Number_Heavy_Atoms	68
Number_Rings	0
Number_Bonds	175
Rotat_Bonds	55
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	21.17
logP	19.3756
PSA	78.9
MR	301.159
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.80169
PM7_Total_Energy_ev	-10848.46734
PM7_Electronic_Energy_ev	-173550.45655
PM7_Dipole_Debye	3.12181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	920.79
PM7_COSMO_Volue_cubic_ang	1496.75
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	10.464
PM7_Global_Hardness_ev	5.232
PM7_Global_Softness_ev	0.191131498470948
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.308
PM7_Electrophilicity_ev	1.7917526758409785
OPENEYE_Name	[(2~{R})-3-heptadecanoyloxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C62H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,35,38,44,47,59H,4-15,18,21-24,27,30-34,36-37,39-43,45-46,48-58H2,1-3H3
InChI_3D	1S/C62H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,35,38,44,47,59H,4-15,18,21-24,27,30-34,36-37,39-43,45-46,48-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,38-35-,47-44-/t59-/m1/s1
AuxInfo	1/0/N:17,16,18,31,30,32,40,39,41,35,34,45,25,24,49,11,10,53,7,6,56,22,21,58,8,4,59,12,2,26,36,19,42,46,1,57,50,3,55,54,20,52,51,5,48,47,9,44,43,23,38,37,33,28,27,29,61,60,62,14,13,15,64,63,65,67,66,68/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23s29;s24;s25;s26;s27;s28;s30s34;s31s35;s32;s36;s37;s38;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50s51;s52;s53;s55;s56;s57s58;;;s60s61;d13;d14;d15;s13s60;s14s61;s15s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,-17.866,0;-8.5,-15.866,0;-3,-1.7321,0;2,3.4641,0;-7.634,-18.366,0;-9.366,-15.366,0;-9.366,-3.366,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-7.634,-23.366,0;-7.634,17.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-8.5,-16.866,0;-4,-1.7321,0;3,3.4641,0;-7.634,-19.366,0;-9.366,-14.366,0;-9.366,-4.366,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-7.634,-22.366,0;-7.634,16.634,0;-5,-1.7321,0;4,3.4641,0;-7.634,-20.366,0;-9.366,-13.366,0;-9.366,-5.366,0;-7.634,3.634,0;5,3.4641,0;-7.634,-21.366,0;-7.634,15.634,0;-9.366,-12.366,0;-9.366,-6.366,0;-7.634,4.634,0;-7.634,14.634,0;-9.366,-11.366,0;-9.366,-7.366,0;-7.634,5.634,0;-7.634,13.634,0;-9.366,-10.366,0;-9.366,-8.366,0;-7.634,6.634,0;-7.634,12.634,0;-9.366,-9.366,0;-7.634,7.634,0;-7.634,11.634,0;-7.634,8.634,0;-7.634,10.634,0;-7.634,9.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-10.2321,-2.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-8.933,-18.116,0;-8.067,-15.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-7.201,-18.116,0;-9.799,-15.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,-23.366,0;-7.134,-23.366,0;-7.634,-23.866,0;-8.134,17.634,0;-7.134,17.634,0;-7.634,18.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-8,-16.866,0;-9,-16.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.134,-19.366,0;-7.134,-19.366,0;-8.866,-14.366,0;-9.866,-14.366,0;-9.866,-4.366,0;-8.866,-4.366,0;-8.134,2.634,0;-7.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-7.134,-22.366,0;-8.134,-22.366,0;-7.134,16.634,0;-8.134,16.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,-20.366,0;-7.134,-20.366,0;-8.866,-13.366,0;-9.866,-13.366,0;-9.866,-5.366,0;-8.866,-5.366,0;-8.134,3.634,0;-7.134,3.634,0;5,3.9641,0;5,2.9641,0;-7.134,-21.366,0;-8.134,-21.366,0;-7.134,15.634,0;-8.134,15.634,0;-8.866,-12.366,0;-9.866,-12.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.134,4.634,0;-7.134,4.634,0;-7.134,14.634,0;-8.134,14.634,0;-8.866,-11.366,0;-9.866,-11.366,0;-9.866,-7.366,0;-8.866,-7.366,0;-8.134,5.634,0;-7.134,5.634,0;-7.134,13.634,0;-8.134,13.634,0;-8.866,-10.366,0;-9.866,-10.366,0;-9.866,-8.366,0;-8.866,-8.366,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,12.634,0;-8.134,12.634,0;-8.866,-9.366,0;-9.866,-9.366,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,11.634,0;-8.134,11.634,0;-8.134,8.634,0;-7.134,8.634,0;-7.134,10.634,0;-8.134,10.634,0;-8.134,9.634,0;-7.134,9.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;
Duplicates	ChEBI189622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189622.sdf