CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185509 (100133)

Formula C₆₂H₁₀₂O₆

MW 943.48

InChIKey KXECMDBYIJGBOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 170

Number_Heavy_Atoms 68

Number_Rings 0

Number_Bonds 169

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 19.21

logP 18.7036

PSA 78.9

MR 299.737

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.33468

PM7_Total_Energy_ev -10765.14939

PM7_Electronic_Energy_ev -171971.34163

PM7_Dipole_Debye 2.67579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev 0.745

PM7_COSMO_Area_square_ang 890.31

PM7_COSMO_Volue_cubic_ang 1436.87

PM7_Electron_Affinity_ev -0.745

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -4.298

PM7_Electronigativity_ev 4.298

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 1.8315292484632164

OPENEYE_Name [(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

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

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

InChI 1/C62H102O6/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/h16-17,19-20,25-28,31-34,37-38,40-41,45,48,59H,4-15,18,21-24,29-30,35-36,39,42-44,46-47,49-58H2,1-3H3

InChI_3D 1S/C62H102O6/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/h16-17,19-20,25-28,31-34,37-38,40-41,45,48,59H,4-15,18,21-24,29-30,35-36,39,42-44,46-47,49-58H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,48-45-/t59-/m1/s1

AuxInfo 1/0/N:22,23,24,39,40,41,47,48,49,42,43,52,33,34,54,16,17,56,12,13,58,29,30,59,8,9,4,5,26,27,2,6,1,10,25,31,3,14,57,7,18,28,35,55,11,44,53,15,50,51,32,45,46,36,37,38,60,61,62,19,20,21,63,64,65,66,67,68/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15;s16;s17;s18;s19s32;s20;s21;s22;s23;s24;s33;s34;s35;s37;s38;s39s42;s40s43;s41;s44s45;s46;s49;s51;s52;s53;s54;s55;s56;s57s58;;;s60s61;d19;d20;d21;s19s60;s20s61;s21s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;21,3.4641,0;19,3.4641,0;-.5,2.5981,0;0,-3.4641,0;21.5,4.3301,0;18.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;23.5,4.3301,0;16.5,2.5981,0;2,3.4641,0;2,-5.1962,0;24,5.1962,0;16,1.7321,0;5,3.4641,0;10,1.7321,0;6.634,1.0981,0;4.5,-9.5263,0;29,5.1962,0;6.634,-12.9019,0;-.5,.866,0;0,-1.7321,0;20,3.4641,0;.5,2.5981,0;.5,-4.3301,0;22.5,4.3301,0;17.5,2.5981,0;3,3.4641,0;2.5,-6.0622,0;25,5.1962,0;15,1.7321,0;4,3.4641,0;11,1.7321,0;6.634,.0981,0;4,-8.6603,0;28,5.1962,0;6.634,-11.9019,0;3,-6.9282,0;26,5.1962,0;14,1.7321,0;12,1.7321,0;6.634,-.9019,0;3.5,-7.7942,0;27,5.1962,0;6.634,-10.9019,0;13,1.7321,0;6.634,-1.9019,0;6.634,-9.9019,0;6.634,-2.9019,0;6.634,-8.9019,0;6.634,-3.9019,0;6.634,-7.9019,0;6.634,-4.9019,0;6.634,-6.9019,0;6.634,-5.9019,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.5,.866,0;5.7679,1.5981,0;5.5,2.5981,0;9.5,2.5981,0;7.5,1.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;21.25,3.0311,0;18.75,3.8971,0;-.75,3.0311,0;-.5,-3.4641,0;21.25,4.7631,0;18.75,2.1651,0;1.75,2.1651,0;.75,-5.6292,0;23.75,3.8971,0;16.25,3.0311,0;1.75,3.8971,0;2.25,-4.7631,0;23.75,5.6292,0;16.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;29,4.6962,0;29,5.6962,0;29.5,5.1962,0;6.134,-12.9019,0;7.134,-12.9019,0;6.634,-13.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;20,3.9641,0;20,2.9641,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;22.5,3.8301,0;22.5,4.8301,0;17.5,3.0981,0;17.5,2.0981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;25,4.6962,0;25,5.6962,0;15,2.2321,0;15,1.2321,0;4,3.9641,0;4,2.9641,0;11,1.2321,0;11,2.2321,0;6.134,.0981,0;7.134,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;28,5.6962,0;28,4.6962,0;7.134,-11.9019,0;6.134,-11.9019,0;2.567,-7.1782,0;3.433,-6.6782,0;26,4.6962,0;26,5.6962,0;14,2.2321,0;14,1.2321,0;12,1.2321,0;12,2.2321,0;6.134,-.9019,0;7.134,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;27,5.6962,0;27,4.6962,0;7.134,-10.9019,0;6.134,-10.9019,0;13,2.2321,0;13,1.2321,0;6.134,-1.9019,0;7.134,-1.9019,0;7.134,-9.9019,0;6.134,-9.9019,0;6.134,-2.9019,0;7.134,-2.9019,0;7.134,-8.9019,0;6.134,-8.9019,0;6.134,-3.9019,0;7.134,-3.9019,0;7.134,-7.9019,0;6.134,-7.9019,0;6.134,-4.9019,0;7.134,-4.9019,0;7.134,-6.9019,0;6.134,-6.9019,0;6.134,-5.9019,0;7.134,-5.9019,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;

Duplicates ChEBI185509

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185509.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185509.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185509.sdf

Formula	C₆₂H₁₀₂O₆
MW	943.48
InChIKey	KXECMDBYIJGBOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	170
Number_Heavy_Atoms	68
Number_Rings	0
Number_Bonds	169
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	19.21
logP	18.7036
PSA	78.9
MR	299.737
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.33468
PM7_Total_Energy_ev	-10765.14939
PM7_Electronic_Energy_ev	-171971.34163
PM7_Dipole_Debye	2.67579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	0.745
PM7_COSMO_Area_square_ang	890.31
PM7_COSMO_Volue_cubic_ang	1436.87
PM7_Electron_Affinity_ev	-0.745
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-4.298
PM7_Electronigativity_ev	4.298
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	1.8315292484632164
OPENEYE_Name	[(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-pentadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C62H102O6/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/h16-17,19-20,25-28,31-34,37-38,40-41,45,48,59H,4-15,18,21-24,29-30,35-36,39,42-44,46-47,49-58H2,1-3H3
InChI_3D	1S/C62H102O6/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/h16-17,19-20,25-28,31-34,37-38,40-41,45,48,59H,4-15,18,21-24,29-30,35-36,39,42-44,46-47,49-58H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,48-45-/t59-/m1/s1
AuxInfo	1/0/N:22,23,24,39,40,41,47,48,49,42,43,52,33,34,54,16,17,56,12,13,58,29,30,59,8,9,4,5,26,27,2,6,1,10,25,31,3,14,57,7,18,28,35,55,11,44,53,15,50,51,32,45,46,36,37,38,60,61,62,19,20,21,63,64,65,66,67,68/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;;s1s3;s2s4;s5s6;s7s11;s8s12;s9s13;s10s14;s15;s16;s17;s18;s19s32;s20;s21;s22;s23;s24;s33;s34;s35;s37;s38;s39s42;s40s43;s41;s44s45;s46;s49;s51;s52;s53;s54;s55;s56;s57s58;;;s60s61;d19;d20;d21;s19s60;s20s61;s21s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;21,3.4641,0;19,3.4641,0;-.5,2.5981,0;0,-3.4641,0;21.5,4.3301,0;18.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;23.5,4.3301,0;16.5,2.5981,0;2,3.4641,0;2,-5.1962,0;24,5.1962,0;16,1.7321,0;5,3.4641,0;10,1.7321,0;6.634,1.0981,0;4.5,-9.5263,0;29,5.1962,0;6.634,-12.9019,0;-.5,.866,0;0,-1.7321,0;20,3.4641,0;.5,2.5981,0;.5,-4.3301,0;22.5,4.3301,0;17.5,2.5981,0;3,3.4641,0;2.5,-6.0622,0;25,5.1962,0;15,1.7321,0;4,3.4641,0;11,1.7321,0;6.634,.0981,0;4,-8.6603,0;28,5.1962,0;6.634,-11.9019,0;3,-6.9282,0;26,5.1962,0;14,1.7321,0;12,1.7321,0;6.634,-.9019,0;3.5,-7.7942,0;27,5.1962,0;6.634,-10.9019,0;13,1.7321,0;6.634,-1.9019,0;6.634,-9.9019,0;6.634,-2.9019,0;6.634,-8.9019,0;6.634,-3.9019,0;6.634,-7.9019,0;6.634,-4.9019,0;6.634,-6.9019,0;6.634,-5.9019,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;5.5,4.3301,0;9.5,.866,0;5.7679,1.5981,0;5.5,2.5981,0;9.5,2.5981,0;7.5,1.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;21.25,3.0311,0;18.75,3.8971,0;-.75,3.0311,0;-.5,-3.4641,0;21.25,4.7631,0;18.75,2.1651,0;1.75,2.1651,0;.75,-5.6292,0;23.75,3.8971,0;16.25,3.0311,0;1.75,3.8971,0;2.25,-4.7631,0;23.75,5.6292,0;16.25,1.299,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;29,4.6962,0;29,5.6962,0;29.5,5.1962,0;6.134,-12.9019,0;7.134,-12.9019,0;6.634,-13.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;20,3.9641,0;20,2.9641,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;22.5,3.8301,0;22.5,4.8301,0;17.5,3.0981,0;17.5,2.0981,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;25,4.6962,0;25,5.6962,0;15,2.2321,0;15,1.2321,0;4,3.9641,0;4,2.9641,0;11,1.2321,0;11,2.2321,0;6.134,.0981,0;7.134,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;28,5.6962,0;28,4.6962,0;7.134,-11.9019,0;6.134,-11.9019,0;2.567,-7.1782,0;3.433,-6.6782,0;26,4.6962,0;26,5.6962,0;14,2.2321,0;14,1.2321,0;12,1.2321,0;12,2.2321,0;6.134,-.9019,0;7.134,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;27,5.6962,0;27,4.6962,0;7.134,-10.9019,0;6.134,-10.9019,0;13,2.2321,0;13,1.2321,0;6.134,-1.9019,0;7.134,-1.9019,0;7.134,-9.9019,0;6.134,-9.9019,0;6.134,-2.9019,0;7.134,-2.9019,0;7.134,-8.9019,0;6.134,-8.9019,0;6.134,-3.9019,0;7.134,-3.9019,0;7.134,-7.9019,0;6.134,-7.9019,0;6.134,-4.9019,0;7.134,-4.9019,0;7.134,-6.9019,0;6.134,-6.9019,0;6.134,-5.9019,0;7.134,-5.9019,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;
Duplicates	ChEBI185509
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185509.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185509.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185509.sdf