CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185475 (100103)

Formula C₆₀H₁₀₂O₆

MW 919.46

InChIKey QCBVUHWBHRNFAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 168

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 167

Rotat_Bonds 52

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 19.53

logP 18.3714

PSA 78.9

MR 291.071

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.18693

PM7_Total_Energy_ev -10520.80721

PM7_Electronic_Energy_ev -168172.28917

PM7_Dipole_Debye 3.33639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev 0.823

PM7_COSMO_Area_square_ang 848.82

PM7_COSMO_Volue_cubic_ang 1441.07

PM7_Electron_Affinity_ev -0.823

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 10.09

PM7_Global_Hardness_ev 5.045

PM7_Global_Softness_ev 0.19821605550049554

PM7_Chemical_Potential_ev -4.222

PM7_Electronigativity_ev 4.222

PM7_Back_Donation_Energy_ev -1.26125

PM7_Electrophilicity_ev 1.7666287413280475

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

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

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

InChI 1/C60H102O6/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/h16-17,19-20,25-28,30,32,34-36,38,57H,4-15,18,21-24,29,31,33,37,39-56H2,1-3H3

InChI_3D 1S/C60H102O6/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/h16-17,19-20,25-28,30,32,34-36,38,57H,4-15,18,21-24,29,31,33,37,39-56H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,36-34-,38-35-/t57-/m1/s1

AuxInfo 1/0/N:18,19,20,33,34,35,43,44,45,36,37,50,26,27,52,11,13,54,7,9,56,22,24,57,3,5,1,6,21,2,25,4,23,10,8,14,55,12,29,53,28,39,51,38,47,48,46,49,41,40,42,31,30,32,59,58,60,16,15,17,62,61,63,65,64,66/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s13;s12;s14;s15;s16;s17;s18;s19;s20;s26;s27;s28;s29;s30;s31;s32;s33s36;s34s37;s35;s38s40;s39;s41;s42s47;s45;s48;s50;s51;s52;s53;s54;s55s56;;;s58s59;d15;d16;d17;s15s58;s16s59;s17s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.366,15.8301,0;10.5,15.3301,0;-2.5,-.866,0;1.5,2.5981,0;11.366,17.8301,0;10.5,13.3301,0;-3,-1.7321,0;2,3.4641,0;12.232,18.3301,0;9.634,12.8301,0;8,3.4641,0;13,5.1962,0;9.634,5.8301,0;-.5,-6.0622,0;12.232,23.3301,0;27,5.1961,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;11.366,16.8301,0;10.5,14.3301,0;-2.5,-2.5981,0;12.232,19.3301,0;3,3.4641,0;9.634,11.8301,0;7,3.4641,0;14,5.1961,0;9.634,6.8301,0;-1,-5.1962,0;12.232,22.3301,0;26,5.1961,0;-2,-3.4641,0;12.232,20.3301,0;4,3.4641,0;9.634,10.8301,0;6,3.4641,0;15,5.1961,0;9.634,7.8301,0;-1.5,-4.3301,0;12.232,21.3301,0;25,5.1961,0;5,3.4641,0;9.634,9.8301,0;16,5.1961,0;9.634,8.8301,0;24,5.1961,0;17,5.1961,0;23,5.1961,0;18,5.1961,0;22,5.1961,0;19,5.1961,0;21,5.1961,0;20,5.1961,0;9.5,4.3301,0;11.5,4.3301,0;10.5,4.3301,0;8.5,2.5981,0;12.5,6.0622,0;8.768,5.3301,0;8.5,4.3301,0;12.5,4.3301,0;10.5,5.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;11.799,15.5801,0;10.067,15.5801,0;-2.75,-.433,0;1.75,2.1651,0;10.933,18.0801,0;10.933,13.0801,0;-3.5,-1.7321,0;1.75,3.8971,0;12.6651,18.0801,0;9.201,13.0801,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;11.732,23.3301,0;12.732,23.3301,0;12.232,23.8301,0;27,5.6961,0;27,4.6961,0;27.5,5.1961,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10.866,16.8301,0;11.866,16.8301,0;11,14.3301,0;10,14.3301,0;-2.067,-2.3481,0;-2.933,-2.8481,0;11.732,19.3301,0;12.732,19.3301,0;3,3.9641,0;3,2.9641,0;10.134,11.8301,0;9.134,11.8301,0;7,2.9641,0;7,3.9641,0;14,5.6961,0;14,4.6961,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;12.732,22.3301,0;11.732,22.3301,0;26,4.6961,0;26,5.6961,0;-1.567,-3.2141,0;-2.433,-3.7141,0;11.732,20.3301,0;12.732,20.3301,0;4,3.9641,0;4,2.9641,0;10.134,10.8301,0;9.134,10.8301,0;6,2.9641,0;6,3.9641,0;15,5.6961,0;15,4.6961,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;12.732,21.3301,0;11.732,21.3301,0;25,4.6961,0;25,5.6961,0;5,3.9641,0;5,2.9641,0;10.134,9.8301,0;9.134,9.8301,0;16,5.6961,0;16,4.6961,0;9.134,8.8301,0;10.134,8.8301,0;24,4.6961,0;24,5.6961,0;17,5.6961,0;17,4.6961,0;23,4.6961,0;23,5.6961,0;18,5.6961,0;18,4.6961,0;22,4.6961,0;22,5.6961,0;19,5.6961,0;19,4.6961,0;21,4.6961,0;21,5.6961,0;20,5.6961,0;20,4.6961,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;10.5,3.8301,0;

Duplicates ChEBI185475

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185475.sdf

Formula	C₆₀H₁₀₂O₆
MW	919.46
InChIKey	QCBVUHWBHRNFAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	168
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	167
Rotat_Bonds	52
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	19.53
logP	18.3714
PSA	78.9
MR	291.071
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.18693
PM7_Total_Energy_ev	-10520.80721
PM7_Electronic_Energy_ev	-168172.28917
PM7_Dipole_Debye	3.33639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	0.823
PM7_COSMO_Area_square_ang	848.82
PM7_COSMO_Volue_cubic_ang	1441.07
PM7_Electron_Affinity_ev	-0.823
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	10.09
PM7_Global_Hardness_ev	5.045
PM7_Global_Softness_ev	0.19821605550049554
PM7_Chemical_Potential_ev	-4.222
PM7_Electronigativity_ev	4.222
PM7_Back_Donation_Energy_ev	-1.26125
PM7_Electrophilicity_ev	1.7666287413280475
OPENEYE_Name	[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C60H102O6/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/h16-17,19-20,25-28,30,32,34-36,38,57H,4-15,18,21-24,29,31,33,37,39-56H2,1-3H3
InChI_3D	1S/C60H102O6/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/h16-17,19-20,25-28,30,32,34-36,38,57H,4-15,18,21-24,29,31,33,37,39-56H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,36-34-,38-35-/t57-/m1/s1
AuxInfo	1/0/N:18,19,20,33,34,35,43,44,45,36,37,50,26,27,52,11,13,54,7,9,56,22,24,57,3,5,1,6,21,2,25,4,23,10,8,14,55,12,29,53,28,39,51,38,47,48,46,49,41,40,42,31,30,32,59,58,60,16,15,17,62,61,63,65,64,66/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s13;s12;s14;s15;s16;s17;s18;s19;s20;s26;s27;s28;s29;s30;s31;s32;s33s36;s34s37;s35;s38s40;s39;s41;s42s47;s45;s48;s50;s51;s52;s53;s54;s55s56;;;s58s59;d15;d16;d17;s15s58;s16s59;s17s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.366,15.8301,0;10.5,15.3301,0;-2.5,-.866,0;1.5,2.5981,0;11.366,17.8301,0;10.5,13.3301,0;-3,-1.7321,0;2,3.4641,0;12.232,18.3301,0;9.634,12.8301,0;8,3.4641,0;13,5.1962,0;9.634,5.8301,0;-.5,-6.0622,0;12.232,23.3301,0;27,5.1961,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;11.366,16.8301,0;10.5,14.3301,0;-2.5,-2.5981,0;12.232,19.3301,0;3,3.4641,0;9.634,11.8301,0;7,3.4641,0;14,5.1961,0;9.634,6.8301,0;-1,-5.1962,0;12.232,22.3301,0;26,5.1961,0;-2,-3.4641,0;12.232,20.3301,0;4,3.4641,0;9.634,10.8301,0;6,3.4641,0;15,5.1961,0;9.634,7.8301,0;-1.5,-4.3301,0;12.232,21.3301,0;25,5.1961,0;5,3.4641,0;9.634,9.8301,0;16,5.1961,0;9.634,8.8301,0;24,5.1961,0;17,5.1961,0;23,5.1961,0;18,5.1961,0;22,5.1961,0;19,5.1961,0;21,5.1961,0;20,5.1961,0;9.5,4.3301,0;11.5,4.3301,0;10.5,4.3301,0;8.5,2.5981,0;12.5,6.0622,0;8.768,5.3301,0;8.5,4.3301,0;12.5,4.3301,0;10.5,5.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;11.799,15.5801,0;10.067,15.5801,0;-2.75,-.433,0;1.75,2.1651,0;10.933,18.0801,0;10.933,13.0801,0;-3.5,-1.7321,0;1.75,3.8971,0;12.6651,18.0801,0;9.201,13.0801,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;11.732,23.3301,0;12.732,23.3301,0;12.232,23.8301,0;27,5.6961,0;27,4.6961,0;27.5,5.1961,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10.866,16.8301,0;11.866,16.8301,0;11,14.3301,0;10,14.3301,0;-2.067,-2.3481,0;-2.933,-2.8481,0;11.732,19.3301,0;12.732,19.3301,0;3,3.9641,0;3,2.9641,0;10.134,11.8301,0;9.134,11.8301,0;7,2.9641,0;7,3.9641,0;14,5.6961,0;14,4.6961,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;12.732,22.3301,0;11.732,22.3301,0;26,4.6961,0;26,5.6961,0;-1.567,-3.2141,0;-2.433,-3.7141,0;11.732,20.3301,0;12.732,20.3301,0;4,3.9641,0;4,2.9641,0;10.134,10.8301,0;9.134,10.8301,0;6,2.9641,0;6,3.9641,0;15,5.6961,0;15,4.6961,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;12.732,21.3301,0;11.732,21.3301,0;25,4.6961,0;25,5.6961,0;5,3.9641,0;5,2.9641,0;10.134,9.8301,0;9.134,9.8301,0;16,5.6961,0;16,4.6961,0;9.134,8.8301,0;10.134,8.8301,0;24,4.6961,0;24,5.6961,0;17,5.6961,0;17,4.6961,0;23,4.6961,0;23,5.6961,0;18,5.6961,0;18,4.6961,0;22,4.6961,0;22,5.6961,0;19,5.6961,0;19,4.6961,0;21,4.6961,0;21,5.6961,0;20,5.6961,0;20,4.6961,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;10.5,3.8301,0;
Duplicates	ChEBI185475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185475.sdf