CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189628 (103823)

Formula C₆₆H₁₂₀O₆

MW 1009.67

InChIKey GMHPRIMNPJOQQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 192

Number_Heavy_Atoms 72

Number_Rings 0

Number_Bonds 191

Rotat_Bonds 61

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 24.04

logP 21.384

PSA 78.9

MR 321.335

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.24606

PM7_Total_Energy_ev -11503.85022

PM7_Electronic_Energy_ev -188559.0884

PM7_Dipole_Debye 3.09797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev 0.941

PM7_COSMO_Area_square_ang 996.16

PM7_COSMO_Volue_cubic_ang 1591.34

PM7_Electron_Affinity_ev -0.941

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 1.7632505248592423

OPENEYE_Name [(1~{S})-1-[[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCCCC

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

InChI 1/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,30,32,34,37,63H,4-15,17-18,20-24,26-27,29,31,33,35-36,38-62H2,1-3H3

InChI_3D 1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,30,32,34,37,63H,4-15,17-18,20-24,26-27,29,31,33,35-36,38-62H2,1-3H3/b19-16-,28-25-,34-32-,37-30-/t63-/m1/s1

AuxInfo 1/0/N:12,14,13,25,27,26,37,39,38,28,49,48,16,58,57,3,61,52,1,54,42,15,44,31,2,33,19,4,21,6,17,8,29,7,40,20,5,50,32,18,59,43,30,63,53,41,62,60,51,55,56,45,46,47,34,35,36,22,23,24,64,65,66,9,10,11,67,68,69,70,71,72/rA:192cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s38;s39;s40;s41s45;s42;s43;s44;s46;s47;s48s52;s49;s50;s53s56;s54s58;s55;s59s62;;;s64s65;d9;d10;d11;s9s64;s10s65;s11s66;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;s62;s63;s63;s64;s64;s65;s65;s66;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;24.5,4.3301,0;25,3.4641,0;14.866,-8.0359,0;14,-8.5359,0;16.5,4.3301,0;11.5,2.5981,0;14.866,1.9641,0;2,-5.1962,0;34,3.4641,0;14,-18.5359,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;23.5,4.3301,0;26,3.4641,0;14.866,-7.0359,0;14,-9.5359,0;17.5,4.3301,0;10.5,2.5981,0;14.866,.9641,0;1.5,-4.3301,0;33,3.4641,0;14,-17.5359,0;.5,-2.5981,0;1.5,2.5981,0;22.5,4.3301,0;27,3.4641,0;14.866,-6.0359,0;14,-10.5359,0;18.5,4.3301,0;9.5,2.5981,0;14.866,-.0359,0;1,-3.4641,0;32,3.4641,0;14,-16.5359,0;2.5,2.5981,0;21.5,4.3301,0;28,3.4641,0;14.866,-5.0359,0;14,-11.5359,0;19.5,4.3301,0;8.5,2.5981,0;14.866,-1.0359,0;31,3.4641,0;14,-15.5359,0;3.5,2.5981,0;20.5,4.3301,0;29,3.4641,0;14.866,-4.0359,0;14,-12.5359,0;7.5,2.5981,0;14.866,-2.0359,0;30,3.4641,0;14,-14.5359,0;4.5,2.5981,0;14.866,-3.0359,0;14,-13.5359,0;6.5,2.5981,0;5.5,2.5981,0;15,3.4641,0;13,3.4641,0;14,3.4641,0;16,5.1961,0;12,1.732,0;15.732,2.4641,0;16,3.4641,0;12,3.4641,0;14,2.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;24.75,4.7631,0;24.75,3.0311,0;15.299,-8.2859,0;13.567,-8.2859,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;34,3.9641,0;34,2.9641,0;34.5,3.4641,0;14.5,-18.5359,0;13.5,-18.5359,0;14,-19.0359,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;23.5,3.8301,0;23.5,4.8301,0;26,3.9641,0;26,2.9641,0;14.366,-7.0359,0;15.366,-7.0359,0;14.5,-9.5359,0;13.5,-9.5359,0;17.5,4.8301,0;17.5,3.8301,0;10.5,2.0981,0;10.5,3.0981,0;15.366,.9641,0;14.366,.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;33,2.9641,0;33,3.9641,0;13.5,-17.5359,0;14.5,-17.5359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;22.5,3.8301,0;22.5,4.8301,0;27,3.9641,0;27,2.9641,0;14.366,-6.0359,0;15.366,-6.0359,0;14.5,-10.5359,0;13.5,-10.5359,0;18.5,4.8301,0;18.5,3.8301,0;9.5,2.0981,0;9.5,3.0981,0;15.366,-.0359,0;14.366,-.0359,0;1.433,-3.2141,0;.567,-3.7141,0;32,2.9641,0;32,3.9641,0;13.5,-16.5359,0;14.5,-16.5359,0;2.5,3.0981,0;2.5,2.0981,0;21.5,3.8301,0;21.5,4.8301,0;28,3.9641,0;28,2.9641,0;14.366,-5.0359,0;15.366,-5.0359,0;14.5,-11.5359,0;13.5,-11.5359,0;19.5,4.8301,0;19.5,3.8301,0;8.5,2.0981,0;8.5,3.0981,0;15.366,-1.0359,0;14.366,-1.0359,0;31,2.9641,0;31,3.9641,0;13.5,-15.5359,0;14.5,-15.5359,0;3.5,3.0981,0;3.5,2.0981,0;20.5,3.8301,0;20.5,4.8301,0;29,3.9641,0;29,2.9641,0;14.366,-4.0359,0;15.366,-4.0359,0;14.5,-12.5359,0;13.5,-12.5359,0;7.5,2.0981,0;7.5,3.0981,0;15.366,-2.0359,0;14.366,-2.0359,0;30,2.9641,0;30,3.9641,0;13.5,-14.5359,0;14.5,-14.5359,0;4.5,3.0981,0;4.5,2.0981,0;14.366,-3.0359,0;15.366,-3.0359,0;14.5,-13.5359,0;13.5,-13.5359,0;6.5,2.0981,0;6.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;15,3.9641,0;15,2.9641,0;13,2.9641,0;13,3.9641,0;14,3.9641,0;

Duplicates ChEBI189628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189628.sdf

Formula	C₆₆H₁₂₀O₆
MW	1009.67
InChIKey	GMHPRIMNPJOQQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	192
Number_Heavy_Atoms	72
Number_Rings	0
Number_Bonds	191
Rotat_Bonds	61
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	24.04
logP	21.384
PSA	78.9
MR	321.335
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.24606
PM7_Total_Energy_ev	-11503.85022
PM7_Electronic_Energy_ev	-188559.0884
PM7_Dipole_Debye	3.09797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	0.941
PM7_COSMO_Area_square_ang	996.16
PM7_COSMO_Volue_cubic_ang	1591.34
PM7_Electron_Affinity_ev	-0.941
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	1.7632505248592423
OPENEYE_Name	[(1~{S})-1-[[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,30,32,34,37,63H,4-15,17-18,20-24,26-27,29,31,33,35-36,38-62H2,1-3H3
InChI_3D	1S/C66H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,30,32,34,37,63H,4-15,17-18,20-24,26-27,29,31,33,35-36,38-62H2,1-3H3/b19-16-,28-25-,34-32-,37-30-/t63-/m1/s1
AuxInfo	1/0/N:12,14,13,25,27,26,37,39,38,28,49,48,16,58,57,3,61,52,1,54,42,15,44,31,2,33,19,4,21,6,17,8,29,7,40,20,5,50,32,18,59,43,30,63,53,41,62,60,51,55,56,45,46,47,34,35,36,22,23,24,64,65,66,9,10,11,67,68,69,70,71,72/rA:192cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;w7;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s38;s39;s40;s41s45;s42;s43;s44;s46;s47;s48s52;s49;s50;s53s56;s54s58;s55;s59s62;;;s64s65;d9;d10;d11;s9s64;s10s65;s11s66;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;s62;s63;s63;s64;s64;s65;s65;s66;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;24.5,4.3301,0;25,3.4641,0;14.866,-8.0359,0;14,-8.5359,0;16.5,4.3301,0;11.5,2.5981,0;14.866,1.9641,0;2,-5.1962,0;34,3.4641,0;14,-18.5359,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;23.5,4.3301,0;26,3.4641,0;14.866,-7.0359,0;14,-9.5359,0;17.5,4.3301,0;10.5,2.5981,0;14.866,.9641,0;1.5,-4.3301,0;33,3.4641,0;14,-17.5359,0;.5,-2.5981,0;1.5,2.5981,0;22.5,4.3301,0;27,3.4641,0;14.866,-6.0359,0;14,-10.5359,0;18.5,4.3301,0;9.5,2.5981,0;14.866,-.0359,0;1,-3.4641,0;32,3.4641,0;14,-16.5359,0;2.5,2.5981,0;21.5,4.3301,0;28,3.4641,0;14.866,-5.0359,0;14,-11.5359,0;19.5,4.3301,0;8.5,2.5981,0;14.866,-1.0359,0;31,3.4641,0;14,-15.5359,0;3.5,2.5981,0;20.5,4.3301,0;29,3.4641,0;14.866,-4.0359,0;14,-12.5359,0;7.5,2.5981,0;14.866,-2.0359,0;30,3.4641,0;14,-14.5359,0;4.5,2.5981,0;14.866,-3.0359,0;14,-13.5359,0;6.5,2.5981,0;5.5,2.5981,0;15,3.4641,0;13,3.4641,0;14,3.4641,0;16,5.1961,0;12,1.732,0;15.732,2.4641,0;16,3.4641,0;12,3.4641,0;14,2.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;24.75,4.7631,0;24.75,3.0311,0;15.299,-8.2859,0;13.567,-8.2859,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;34,3.9641,0;34,2.9641,0;34.5,3.4641,0;14.5,-18.5359,0;13.5,-18.5359,0;14,-19.0359,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;23.5,3.8301,0;23.5,4.8301,0;26,3.9641,0;26,2.9641,0;14.366,-7.0359,0;15.366,-7.0359,0;14.5,-9.5359,0;13.5,-9.5359,0;17.5,4.8301,0;17.5,3.8301,0;10.5,2.0981,0;10.5,3.0981,0;15.366,.9641,0;14.366,.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;33,2.9641,0;33,3.9641,0;13.5,-17.5359,0;14.5,-17.5359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;22.5,3.8301,0;22.5,4.8301,0;27,3.9641,0;27,2.9641,0;14.366,-6.0359,0;15.366,-6.0359,0;14.5,-10.5359,0;13.5,-10.5359,0;18.5,4.8301,0;18.5,3.8301,0;9.5,2.0981,0;9.5,3.0981,0;15.366,-.0359,0;14.366,-.0359,0;1.433,-3.2141,0;.567,-3.7141,0;32,2.9641,0;32,3.9641,0;13.5,-16.5359,0;14.5,-16.5359,0;2.5,3.0981,0;2.5,2.0981,0;21.5,3.8301,0;21.5,4.8301,0;28,3.9641,0;28,2.9641,0;14.366,-5.0359,0;15.366,-5.0359,0;14.5,-11.5359,0;13.5,-11.5359,0;19.5,4.8301,0;19.5,3.8301,0;8.5,2.0981,0;8.5,3.0981,0;15.366,-1.0359,0;14.366,-1.0359,0;31,2.9641,0;31,3.9641,0;13.5,-15.5359,0;14.5,-15.5359,0;3.5,3.0981,0;3.5,2.0981,0;20.5,3.8301,0;20.5,4.8301,0;29,3.9641,0;29,2.9641,0;14.366,-4.0359,0;15.366,-4.0359,0;14.5,-12.5359,0;13.5,-12.5359,0;7.5,2.0981,0;7.5,3.0981,0;15.366,-2.0359,0;14.366,-2.0359,0;30,2.9641,0;30,3.9641,0;13.5,-14.5359,0;14.5,-14.5359,0;4.5,3.0981,0;4.5,2.0981,0;14.366,-3.0359,0;15.366,-3.0359,0;14.5,-13.5359,0;13.5,-13.5359,0;6.5,2.0981,0;6.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;15,3.9641,0;15,2.9641,0;13,2.9641,0;13,3.9641,0;14,3.9641,0;
Duplicates	ChEBI189628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189628.sdf