CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185206 (99862)

Formula C₆₂H₉₆O₆

MW 937.44

InChIKey XLZLXZJLDBAIKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 164

Number_Heavy_Atoms 68

Number_Rings 0

Number_Bonds 163

Rotat_Bonds 49

Unbranched_Chain 21

Chiral_Centers 0

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 17.25

logP 18.0316

PSA 78.9

MR 298.315

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.56026

PM7_Total_Energy_ev -10681.83425

PM7_Electronic_Energy_ev -172424.03572

PM7_Dipole_Debye 3.33545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 846.5

PM7_COSMO_Volue_cubic_ang 1508.96

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 10.15

PM7_Global_Hardness_ev 5.075

PM7_Global_Softness_ev 0.19704433497536947

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.26875

PM7_Electrophilicity_ev 1.8216748768472906

OPENEYE_Name [3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxy-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)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCC

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

InChI 1/C62H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,37-38,40-41,45-46,48-49,59H,4-6,9,12-15,18,21-24,29-30,35-36,39,42-44,47,50-58H2,1-3H3

InChI_3D 1S/C62H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,37-38,40-41,45-46,48-49,59H,4-6,9,12-15,18,21-24,29-30,35-36,39,42-44,47,50-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,48-45-,49-46-

AuxInfo 1/0/N:28,29,30,41,42,48,21,22,50,17,18,52,37,38,54,13,14,56,9,10,58,33,34,59,5,6,1,2,31,32,3,4,7,8,35,36,11,12,57,15,16,39,40,55,19,20,53,23,24,51,43,44,49,45,46,47,60,61,62,25,26,27,63,64,65,66,67,68/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(40,41)(42,43)(45,46)(48,49)(51,52)(54,55)(57,58)(60,61)(63,64)(66,67)/rA:164nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;w17;w18;w19;w20;;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s17;s14s18;s15s19;s16s20;s21s28;s22s29;s23;s24;s25s43;s26s44;s27;s30;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57s58;;;s60s61;d25;d26;d27;s25s60;s26s61;s27s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;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:;23,5.1962,0;-1,1.7321,0;21,5.1962,0;-.5,-.866,0;23.5,6.0622,0;-.5,2.5981,0;20.5,4.3301,0;-2.5,-.866,0;25.5,6.0622,0;1.5,2.5981,0;18.5,4.3301,0;-3,-1.7321,0;26,6.9282,0;2,3.4641,0;18,3.4641,0;-5,-1.7321,0;28,6.9282,0;4,3.4641,0;16,3.4641,0;-5.5,-2.5981,0;28.5,7.7942,0;4.5,4.3301,0;15.5,2.5981,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;30.5,7.7942,0;9.134,-12.0359,0;-.5,.866,0;22,5.1962,0;-1.5,-.866,0;24.5,6.0622,0;.5,2.5981,0;19.5,4.3301,0;-4,-1.7321,0;27,6.9282,0;3,3.4641,0;17,3.4641,0;-5,-3.4641,0;29.5,7.7942,0;5.5,4.3301,0;14.5,2.5981,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;9.134,-11.0359,0;9.134,-.0359,0;9.134,-10.0359,0;9.134,-1.0359,0;9.134,-9.0359,0;9.134,-2.0359,0;9.134,-8.0359,0;9.134,-3.0359,0;9.134,-7.0359,0;9.134,-4.0359,0;9.134,-6.0359,0;9.134,-5.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;23.25,4.7631,0;-1.5,1.7321,0;20.75,5.6292,0;-.25,-1.299,0;23.25,6.4952,0;-.75,3.0311,0;20.75,3.8971,0;-2.75,-.433,0;25.75,5.6292,0;1.75,2.1651,0;18.25,4.7631,0;-2.75,-2.1651,0;25.75,7.3612,0;1.75,3.8971,0;18.25,3.0311,0;-5.25,-1.299,0;28.25,6.4952,0;4.25,3.0311,0;15.75,3.8971,0;-6,-2.5981,0;28.25,8.2272,0;4.25,4.7631,0;15.75,2.1651,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;30.5,7.2942,0;30.5,8.2942,0;31,7.7942,0;8.634,-12.0359,0;9.634,-12.0359,0;9.134,-12.5359,0;-.933,.616,0;-.067,1.116,0;22,5.6962,0;22,4.6962,0;-1.5,-.366,0;-1.5,-1.366,0;24.5,5.5622,0;24.5,6.5622,0;.5,2.0981,0;.5,3.0981,0;19.5,4.8301,0;19.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;27,6.4282,0;27,7.4282,0;3,2.9641,0;3,3.9641,0;17,3.9641,0;17,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;29.5,7.2942,0;29.5,8.2942,0;5.5,3.8301,0;5.5,4.8301,0;14.5,3.0981,0;14.5,2.0981,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;9.634,-11.0359,0;8.634,-11.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;

Duplicates ChEBI185206

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185206.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185206.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185206.sdf

Formula	C₆₂H₉₆O₆
MW	937.44
InChIKey	XLZLXZJLDBAIKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	164
Number_Heavy_Atoms	68
Number_Rings	0
Number_Bonds	163
Rotat_Bonds	49
Unbranched_Chain	21
Chiral_Centers	0
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	17.25
logP	18.0316
PSA	78.9
MR	298.315
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.56026
PM7_Total_Energy_ev	-10681.83425
PM7_Electronic_Energy_ev	-172424.03572
PM7_Dipole_Debye	3.33545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	846.5
PM7_COSMO_Volue_cubic_ang	1508.96
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	10.15
PM7_Global_Hardness_ev	5.075
PM7_Global_Softness_ev	0.19704433497536947
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.26875
PM7_Electrophilicity_ev	1.8216748768472906
OPENEYE_Name	[3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-pentadecanoyloxy-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)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C62H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,37-38,40-41,45-46,48-49,59H,4-6,9,12-15,18,21-24,29-30,35-36,39,42-44,47,50-58H2,1-3H3
InChI_3D	1S/C62H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,37-38,40-41,45-46,48-49,59H,4-6,9,12-15,18,21-24,29-30,35-36,39,42-44,47,50-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,48-45-,49-46-
AuxInfo	1/0/N:28,29,30,41,42,48,21,22,50,17,18,52,37,38,54,13,14,56,9,10,58,33,34,59,5,6,1,2,31,32,3,4,7,8,35,36,11,12,57,15,16,39,40,55,19,20,53,23,24,51,43,44,49,45,46,47,60,61,62,25,26,27,63,64,65,66,67,68/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(40,41)(42,43)(45,46)(48,49)(51,52)(54,55)(57,58)(60,61)(63,64)(66,67)/rA:164nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;w17;w18;w19;w20;;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s17;s14s18;s15s19;s16s20;s21s28;s22s29;s23;s24;s25s43;s26s44;s27;s30;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57s58;;;s60s61;d25;d26;d27;s25s60;s26s61;s27s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;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:;23,5.1962,0;-1,1.7321,0;21,5.1962,0;-.5,-.866,0;23.5,6.0622,0;-.5,2.5981,0;20.5,4.3301,0;-2.5,-.866,0;25.5,6.0622,0;1.5,2.5981,0;18.5,4.3301,0;-3,-1.7321,0;26,6.9282,0;2,3.4641,0;18,3.4641,0;-5,-1.7321,0;28,6.9282,0;4,3.4641,0;16,3.4641,0;-5.5,-2.5981,0;28.5,7.7942,0;4.5,4.3301,0;15.5,2.5981,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;30.5,7.7942,0;9.134,-12.0359,0;-.5,.866,0;22,5.1962,0;-1.5,-.866,0;24.5,6.0622,0;.5,2.5981,0;19.5,4.3301,0;-4,-1.7321,0;27,6.9282,0;3,3.4641,0;17,3.4641,0;-5,-3.4641,0;29.5,7.7942,0;5.5,4.3301,0;14.5,2.5981,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;9.134,-11.0359,0;9.134,-.0359,0;9.134,-10.0359,0;9.134,-1.0359,0;9.134,-9.0359,0;9.134,-2.0359,0;9.134,-8.0359,0;9.134,-3.0359,0;9.134,-7.0359,0;9.134,-4.0359,0;9.134,-6.0359,0;9.134,-5.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;23.25,4.7631,0;-1.5,1.7321,0;20.75,5.6292,0;-.25,-1.299,0;23.25,6.4952,0;-.75,3.0311,0;20.75,3.8971,0;-2.75,-.433,0;25.75,5.6292,0;1.75,2.1651,0;18.25,4.7631,0;-2.75,-2.1651,0;25.75,7.3612,0;1.75,3.8971,0;18.25,3.0311,0;-5.25,-1.299,0;28.25,6.4952,0;4.25,3.0311,0;15.75,3.8971,0;-6,-2.5981,0;28.25,8.2272,0;4.25,4.7631,0;15.75,2.1651,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;30.5,7.2942,0;30.5,8.2942,0;31,7.7942,0;8.634,-12.0359,0;9.634,-12.0359,0;9.134,-12.5359,0;-.933,.616,0;-.067,1.116,0;22,5.6962,0;22,4.6962,0;-1.5,-.366,0;-1.5,-1.366,0;24.5,5.5622,0;24.5,6.5622,0;.5,2.0981,0;.5,3.0981,0;19.5,4.8301,0;19.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;27,6.4282,0;27,7.4282,0;3,2.9641,0;3,3.9641,0;17,3.9641,0;17,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;29.5,7.2942,0;29.5,8.2942,0;5.5,3.8301,0;5.5,4.8301,0;14.5,3.0981,0;14.5,2.0981,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;9.634,-11.0359,0;8.634,-11.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-5.0359,0;9.634,-5.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;
Duplicates	ChEBI185206
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185206.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185206.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185206.sdf