CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185232 (99886)

Formula C₆₀H₁₀₀O₆

MW 917.45

InChIKey DBRGTRYIRRBDBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 166

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 165

Rotat_Bonds 51

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 18.87

logP 18.1474

PSA 78.9

MR 290.597

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.85938

PM7_Total_Energy_ev -10492.9308

PM7_Electronic_Energy_ev -169638.03406

PM7_Dipole_Debye 2.04434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 847.15

PM7_COSMO_Volue_cubic_ang 1421.62

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 10.395

PM7_Global_Hardness_ev 5.1975

PM7_Global_Softness_ev 0.1924001924001924

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.299375

PM7_Electrophilicity_ev 1.862010606060606

OPENEYE_Name [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

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

InChI 1/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32,34-36,38,42,45,57H,4-15,18,21-24,29,31,33,37,39-41,43-44,46-56H2,1-3H3

InChI_3D 1S/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32,34-36,38,42,45,57H,4-15,18,21-24,29,31,33,37,39-41,43-44,46-56H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,36-34-,38-35-,45-42-/t57-/m1/s1

AuxInfo 1/0/N:21,20,22,37,36,38,46,45,47,41,40,50,31,30,52,15,14,54,11,10,56,27,26,57,7,6,3,2,24,4,23,8,28,1,12,5,55,16,25,53,32,9,51,42,13,49,48,29,44,43,39,34,33,35,59,58,60,18,17,19,62,61,63,65,64,66/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29s35;s30;s31;s32;s33;s34;s36s40;s37s41;s38;s42s43;s44;s47;s49;s50;s51;s52;s53;s54;s55s56;;;s58s59;d17;d18;d19;s17s58;s18s59;s19s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-1,1.7321,0;-7.634,-14.366,0;-7.634,-12.366,0;-.5,-.866,0;-.5,2.5981,0;-6.7679,-14.866,0;-8.5,-11.866,0;-2.5,-.866,0;1.5,2.5981,0;-6.7679,-16.866,0;-8.5,-9.866,0;-3,-1.7321,0;2,3.4641,0;-5.9019,-17.366,0;-9.366,-9.366,0;-9.366,-3.366,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-5.9019,-22.366,0;-7.634,15.634,0;-.5,.866,0;-7.634,-13.366,0;-1.5,-.866,0;.5,2.5981,0;-6.7679,-15.866,0;-8.5,-10.866,0;-4,-1.7321,0;3,3.4641,0;-5.9019,-18.366,0;-9.366,-8.366,0;-9.366,-4.366,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-5.9019,-21.366,0;-7.634,14.634,0;-5,-1.7321,0;4,3.4641,0;-5.9019,-19.366,0;-9.366,-7.366,0;-9.366,-5.366,0;-7.634,3.634,0;5,3.4641,0;-5.9019,-20.366,0;-7.634,13.634,0;-9.366,-6.366,0;-7.634,4.634,0;-7.634,12.634,0;-7.634,5.634,0;-7.634,11.634,0;-7.634,6.634,0;-7.634,10.634,0;-7.634,7.634,0;-7.634,9.634,0;-7.634,8.634,0;-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;-8.067,-14.616,0;-7.201,-12.116,0;-.25,-1.299,0;-.75,3.0311,0;-6.3349,-14.616,0;-8.933,-12.116,0;-2.75,-.433,0;1.75,2.1651,0;-7.201,-17.116,0;-8.067,-9.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.4689,-17.116,0;-9.799,-9.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.4019,-22.366,0;-5.4019,-22.366,0;-5.9019,-22.866,0;-8.134,15.634,0;-7.134,15.634,0;-7.634,16.134,0;-.933,.616,0;-.067,1.116,0;-7.134,-13.366,0;-8.134,-13.366,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-7.2679,-15.866,0;-6.2679,-15.866,0;-8,-10.866,0;-9,-10.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6.4019,-18.366,0;-5.4019,-18.366,0;-8.866,-8.366,0;-9.866,-8.366,0;-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;-5.4019,-21.366,0;-6.4019,-21.366,0;-7.134,14.634,0;-8.134,14.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-6.4019,-19.366,0;-5.4019,-19.366,0;-8.866,-7.366,0;-9.866,-7.366,0;-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;-5.4019,-20.366,0;-6.4019,-20.366,0;-7.134,13.634,0;-8.134,13.634,0;-8.866,-6.366,0;-9.866,-6.366,0;-8.134,4.634,0;-7.134,4.634,0;-7.134,12.634,0;-8.134,12.634,0;-8.134,5.634,0;-7.134,5.634,0;-7.134,11.634,0;-8.134,11.634,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,10.634,0;-8.134,10.634,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,9.634,0;-8.134,9.634,0;-8.134,8.634,0;-7.134,8.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;

Duplicates ChEBI185232

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185232.sdf

Formula	C₆₀H₁₀₀O₆
MW	917.45
InChIKey	DBRGTRYIRRBDBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	166
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	165
Rotat_Bonds	51
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	18.87
logP	18.1474
PSA	78.9
MR	290.597
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.85938
PM7_Total_Energy_ev	-10492.9308
PM7_Electronic_Energy_ev	-169638.03406
PM7_Dipole_Debye	2.04434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	847.15
PM7_COSMO_Volue_cubic_ang	1421.62
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	10.395
PM7_Global_Hardness_ev	5.1975
PM7_Global_Softness_ev	0.1924001924001924
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.299375
PM7_Electrophilicity_ev	1.862010606060606
OPENEYE_Name	[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI	1/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32,34-36,38,42,45,57H,4-15,18,21-24,29,31,33,37,39-41,43-44,46-56H2,1-3H3
InChI_3D	1S/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32,34-36,38,42,45,57H,4-15,18,21-24,29,31,33,37,39-41,43-44,46-56H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,36-34-,38-35-,45-42-/t57-/m1/s1
AuxInfo	1/0/N:21,20,22,37,36,38,46,45,47,41,40,50,31,30,52,15,14,54,11,10,56,27,26,57,7,6,3,2,24,4,23,8,28,1,12,5,55,16,25,53,32,9,51,42,13,49,48,29,44,43,39,34,33,35,59,58,60,18,17,19,62,61,63,65,64,66/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s29s35;s30;s31;s32;s33;s34;s36s40;s37s41;s38;s42s43;s44;s47;s49;s50;s51;s52;s53;s54;s55s56;;;s58s59;d17;d18;d19;s17s58;s18s59;s19s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-1,1.7321,0;-7.634,-14.366,0;-7.634,-12.366,0;-.5,-.866,0;-.5,2.5981,0;-6.7679,-14.866,0;-8.5,-11.866,0;-2.5,-.866,0;1.5,2.5981,0;-6.7679,-16.866,0;-8.5,-9.866,0;-3,-1.7321,0;2,3.4641,0;-5.9019,-17.366,0;-9.366,-9.366,0;-9.366,-3.366,0;-7.634,1.634,0;-7,-1.7321,0;7,3.4641,0;-5.9019,-22.366,0;-7.634,15.634,0;-.5,.866,0;-7.634,-13.366,0;-1.5,-.866,0;.5,2.5981,0;-6.7679,-15.866,0;-8.5,-10.866,0;-4,-1.7321,0;3,3.4641,0;-5.9019,-18.366,0;-9.366,-8.366,0;-9.366,-4.366,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-5.9019,-21.366,0;-7.634,14.634,0;-5,-1.7321,0;4,3.4641,0;-5.9019,-19.366,0;-9.366,-7.366,0;-9.366,-5.366,0;-7.634,3.634,0;5,3.4641,0;-5.9019,-20.366,0;-7.634,13.634,0;-9.366,-6.366,0;-7.634,4.634,0;-7.634,12.634,0;-7.634,5.634,0;-7.634,11.634,0;-7.634,6.634,0;-7.634,10.634,0;-7.634,7.634,0;-7.634,9.634,0;-7.634,8.634,0;-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;-8.067,-14.616,0;-7.201,-12.116,0;-.25,-1.299,0;-.75,3.0311,0;-6.3349,-14.616,0;-8.933,-12.116,0;-2.75,-.433,0;1.75,2.1651,0;-7.201,-17.116,0;-8.067,-9.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.4689,-17.116,0;-9.799,-9.616,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.4019,-22.366,0;-5.4019,-22.366,0;-5.9019,-22.866,0;-8.134,15.634,0;-7.134,15.634,0;-7.634,16.134,0;-.933,.616,0;-.067,1.116,0;-7.134,-13.366,0;-8.134,-13.366,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-7.2679,-15.866,0;-6.2679,-15.866,0;-8,-10.866,0;-9,-10.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6.4019,-18.366,0;-5.4019,-18.366,0;-8.866,-8.366,0;-9.866,-8.366,0;-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;-5.4019,-21.366,0;-6.4019,-21.366,0;-7.134,14.634,0;-8.134,14.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-6.4019,-19.366,0;-5.4019,-19.366,0;-8.866,-7.366,0;-9.866,-7.366,0;-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;-5.4019,-20.366,0;-6.4019,-20.366,0;-7.134,13.634,0;-8.134,13.634,0;-8.866,-6.366,0;-9.866,-6.366,0;-8.134,4.634,0;-7.134,4.634,0;-7.134,12.634,0;-8.134,12.634,0;-8.134,5.634,0;-7.134,5.634,0;-7.134,11.634,0;-8.134,11.634,0;-8.134,6.634,0;-7.134,6.634,0;-7.134,10.634,0;-8.134,10.634,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,9.634,0;-8.134,9.634,0;-8.134,8.634,0;-7.134,8.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;
Duplicates	ChEBI185232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185232.sdf