CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184619 (99319)

Formula C₆₁H₁₁₆O₆

MW 945.58

InChIKey FTAJNPOTLJZJDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 183

Number_Heavy_Atoms 67

Number_Rings 0

Number_Bonds 182

Rotat_Bonds 59

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 24.35

logP 20.1055

PSA 78.9

MR 298.722

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.7727

PM7_Total_Energy_ev -10837.29878

PM7_Electronic_Energy_ev -171281.86795

PM7_Dipole_Debye 4.45115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 0.884

PM7_COSMO_Area_square_ang 962.41

PM7_COSMO_Volue_cubic_ang 1466.96

PM7_Electron_Affinity_ev -0.884

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 10.633

PM7_Global_Hardness_ev 5.3165

PM7_Global_Softness_ev 0.18809367064798269

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.329125

PM7_Electrophilicity_ev 1.847743463744945

OPENEYE_Name [(2~{R})-3-hexadecanoyloxy-2-icosanoyloxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC

InChI 1/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3

InChI_3D 1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m1/s1

AuxInfo 1/0/N:6,8,7,14,16,15,22,24,23,30,32,31,33,39,38,25,45,44,17,50,49,9,54,53,1,56,2,58,10,18,57,26,34,55,51,40,52,47,46,48,42,41,43,36,35,37,28,27,29,20,19,21,12,11,13,60,59,61,4,3,5,63,62,64,66,65,67/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26;s27;s28;s29;s31;s32;s34;s35;s36;s37;s38;s39;s40s41;s42;s43;s44;s45;s47;s48;s49s51;s50;s52;s54;s55;s56s57;;;s59s60;d3;d4;d5;s3s59;s4s60;s5s61;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-12.5,-.866,0;-17.5,-2.5981,0;-14.134,-3.2321,0;-4,6.9282,0;-32.5,-2.5981,0;-14.134,-22.2321,0;-.5,.866,0;-1.5,-.866,0;-11.5,-.866,0;-18.5,-2.5981,0;-14.134,-4.2321,0;-3.5,6.0622,0;-31.5,-2.5981,0;-14.134,-21.2321,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-.866,0;-19.5,-2.5981,0;-14.134,-5.2321,0;-3,5.1962,0;-30.5,-2.5981,0;-14.134,-20.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-9.5,-.866,0;-20.5,-2.5981,0;-14.134,-6.2321,0;-2.5,4.3301,0;-29.5,-2.5981,0;-14.134,-19.2321,0;-2,3.4641,0;-4.5,-.866,0;-8.5,-.866,0;-21.5,-2.5981,0;-14.134,-7.2321,0;-28.5,-2.5981,0;-14.134,-18.2321,0;-5.5,-.866,0;-7.5,-.866,0;-22.5,-2.5981,0;-14.134,-8.2321,0;-27.5,-2.5981,0;-14.134,-17.2321,0;-6.5,-.866,0;-23.5,-2.5981,0;-14.134,-9.2321,0;-26.5,-2.5981,0;-14.134,-16.2321,0;-24.5,-2.5981,0;-14.134,-10.2321,0;-25.5,-2.5981,0;-14.134,-15.2321,0;-14.134,-11.2321,0;-14.134,-14.2321,0;-14.134,-12.2321,0;-14.134,-13.2321,0;-14,-1.7321,0;-16,-1.7321,0;-15,-1.7321,0;-13,0,0;-17,-3.4641,0;-13.2679,-2.7321,0;-13,-1.7321,0;-17,-1.7321,0;-15,-2.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-32.5,-3.0981,0;-32.5,-2.0981,0;-33,-2.5981,0;-13.634,-22.2321,0;-14.634,-22.2321,0;-14.134,-22.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-13.634,-4.2321,0;-14.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-14.634,-21.2321,0;-13.634,-21.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-13.634,-5.2321,0;-14.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-14.634,-20.2321,0;-13.634,-20.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-13.634,-6.2321,0;-14.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-14.634,-19.2321,0;-13.634,-19.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-13.634,-7.2321,0;-14.634,-7.2321,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-14.634,-18.2321,0;-13.634,-18.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-13.634,-8.2321,0;-14.634,-8.2321,0;-27.5,-2.0981,0;-27.5,-3.0981,0;-14.634,-17.2321,0;-13.634,-17.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-13.634,-9.2321,0;-14.634,-9.2321,0;-26.5,-2.0981,0;-26.5,-3.0981,0;-14.634,-16.2321,0;-13.634,-16.2321,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-13.634,-10.2321,0;-14.634,-10.2321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-14.634,-15.2321,0;-13.634,-15.2321,0;-13.634,-11.2321,0;-14.634,-11.2321,0;-14.634,-14.2321,0;-13.634,-14.2321,0;-13.634,-12.2321,0;-14.634,-12.2321,0;-14.634,-13.2321,0;-13.634,-13.2321,0;-14,-1.2321,0;-14,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-15,-1.2321,0;

Duplicates ChEBI184619

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.sdf

Formula	C₆₁H₁₁₆O₆
MW	945.58
InChIKey	FTAJNPOTLJZJDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	183
Number_Heavy_Atoms	67
Number_Rings	0
Number_Bonds	182
Rotat_Bonds	59
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	24.35
logP	20.1055
PSA	78.9
MR	298.722
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.7727
PM7_Total_Energy_ev	-10837.29878
PM7_Electronic_Energy_ev	-171281.86795
PM7_Dipole_Debye	4.45115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	0.884
PM7_COSMO_Area_square_ang	962.41
PM7_COSMO_Volue_cubic_ang	1466.96
PM7_Electron_Affinity_ev	-0.884
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	10.633
PM7_Global_Hardness_ev	5.3165
PM7_Global_Softness_ev	0.18809367064798269
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.329125
PM7_Electrophilicity_ev	1.847743463744945
OPENEYE_Name	[(2~{R})-3-hexadecanoyloxy-2-icosanoyloxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC
InChI	1/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3
InChI_3D	1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m1/s1
AuxInfo	1/0/N:6,8,7,14,16,15,22,24,23,30,32,31,33,39,38,25,45,44,17,50,49,9,54,53,1,56,2,58,10,18,57,26,34,55,51,40,52,47,46,48,42,41,43,36,35,37,28,27,29,20,19,21,12,11,13,60,59,61,4,3,5,63,62,64,66,65,67/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26;s27;s28;s29;s31;s32;s34;s35;s36;s37;s38;s39;s40s41;s42;s43;s44;s45;s47;s48;s49s51;s50;s52;s54;s55;s56s57;;;s59s60;d3;d4;d5;s3s59;s4s60;s5s61;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-12.5,-.866,0;-17.5,-2.5981,0;-14.134,-3.2321,0;-4,6.9282,0;-32.5,-2.5981,0;-14.134,-22.2321,0;-.5,.866,0;-1.5,-.866,0;-11.5,-.866,0;-18.5,-2.5981,0;-14.134,-4.2321,0;-3.5,6.0622,0;-31.5,-2.5981,0;-14.134,-21.2321,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-.866,0;-19.5,-2.5981,0;-14.134,-5.2321,0;-3,5.1962,0;-30.5,-2.5981,0;-14.134,-20.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-9.5,-.866,0;-20.5,-2.5981,0;-14.134,-6.2321,0;-2.5,4.3301,0;-29.5,-2.5981,0;-14.134,-19.2321,0;-2,3.4641,0;-4.5,-.866,0;-8.5,-.866,0;-21.5,-2.5981,0;-14.134,-7.2321,0;-28.5,-2.5981,0;-14.134,-18.2321,0;-5.5,-.866,0;-7.5,-.866,0;-22.5,-2.5981,0;-14.134,-8.2321,0;-27.5,-2.5981,0;-14.134,-17.2321,0;-6.5,-.866,0;-23.5,-2.5981,0;-14.134,-9.2321,0;-26.5,-2.5981,0;-14.134,-16.2321,0;-24.5,-2.5981,0;-14.134,-10.2321,0;-25.5,-2.5981,0;-14.134,-15.2321,0;-14.134,-11.2321,0;-14.134,-14.2321,0;-14.134,-12.2321,0;-14.134,-13.2321,0;-14,-1.7321,0;-16,-1.7321,0;-15,-1.7321,0;-13,0,0;-17,-3.4641,0;-13.2679,-2.7321,0;-13,-1.7321,0;-17,-1.7321,0;-15,-2.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-32.5,-3.0981,0;-32.5,-2.0981,0;-33,-2.5981,0;-13.634,-22.2321,0;-14.634,-22.2321,0;-14.134,-22.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-13.634,-4.2321,0;-14.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-31.5,-2.0981,0;-31.5,-3.0981,0;-14.634,-21.2321,0;-13.634,-21.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-13.634,-5.2321,0;-14.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-30.5,-2.0981,0;-30.5,-3.0981,0;-14.634,-20.2321,0;-13.634,-20.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-20.5,-3.0981,0;-20.5,-2.0981,0;-13.634,-6.2321,0;-14.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-29.5,-2.0981,0;-29.5,-3.0981,0;-14.634,-19.2321,0;-13.634,-19.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-21.5,-3.0981,0;-21.5,-2.0981,0;-13.634,-7.2321,0;-14.634,-7.2321,0;-28.5,-2.0981,0;-28.5,-3.0981,0;-14.634,-18.2321,0;-13.634,-18.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-22.5,-3.0981,0;-22.5,-2.0981,0;-13.634,-8.2321,0;-14.634,-8.2321,0;-27.5,-2.0981,0;-27.5,-3.0981,0;-14.634,-17.2321,0;-13.634,-17.2321,0;-6.5,-.366,0;-6.5,-1.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-13.634,-9.2321,0;-14.634,-9.2321,0;-26.5,-2.0981,0;-26.5,-3.0981,0;-14.634,-16.2321,0;-13.634,-16.2321,0;-24.5,-3.0981,0;-24.5,-2.0981,0;-13.634,-10.2321,0;-14.634,-10.2321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-14.634,-15.2321,0;-13.634,-15.2321,0;-13.634,-11.2321,0;-14.634,-11.2321,0;-14.634,-14.2321,0;-13.634,-14.2321,0;-13.634,-12.2321,0;-14.634,-12.2321,0;-14.634,-13.2321,0;-13.634,-13.2321,0;-14,-1.2321,0;-14,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-15,-1.2321,0;
Duplicates	ChEBI184619
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184619.sdf