CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187861 (102258)

Formula C₆₆H₁₀₄O₆

MW 993.54

InChIKey MYHPHKAALNXHEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 176

Number_Heavy_Atoms 72

Number_Rings 0

Number_Bonds 175

Rotat_Bonds 53

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 19.22

logP 19.592

PSA 78.9

MR 317.543

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.05763

PM7_Total_Energy_ev -11281.78399

PM7_Electronic_Energy_ev -171567.93031

PM7_Dipole_Debye 2.44779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 996.85

PM7_COSMO_Volue_cubic_ang 1456.85

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 10.18

PM7_Global_Hardness_ev 5.09

PM7_Global_Softness_ev 0.19646365422396855

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.2725

PM7_Electrophilicity_ev 1.8519611001964638

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=C/C/C=CC/C=CC/C=CCC)COC(=O)CCCCCCCCCCCCCCCCCC

InChI 1/C66H104O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,50-51,53-54,63H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-49,52,55-62H2,1-3H3

InChI_3D 1S/C66H104O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,50-51,53-54,63H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-49,52,55-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,44-41-,45-42-,53-50-,54-51-/t63-/m1/s1

AuxInfo 1/0/N:28,29,30,41,42,48,21,22,50,17,18,52,37,38,54,13,14,56,9,10,58,33,34,60,5,6,62,1,2,63,31,32,3,4,7,8,61,35,36,59,11,12,57,15,16,55,39,40,53,19,20,51,23,24,49,43,44,46,45,47,65,64,66,26,25,27,68,67,69,71,70,72/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27s44;s30;s46;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61s62;;;s64s65;d25;d26;d27;s25s64;s26s65;s27s66;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;s62;s63;s63;s64;s64;s65;s65;s66;/rC:;-16.2583,7.6244,0;-1,1.7321,0;-14.5263,8.6244,0;-.5,-.866,0;-17.1244,8.1244,0;-.5,2.5981,0;-13.6603,8.1244,0;-2.5,-.866,0;-17.1244,10.1244,0;-1.5,4.3301,0;-11.9282,9.1244,0;-3,-1.7321,0;-17.9904,10.6244,0;-1,5.1962,0;-11.0622,8.6244,0;-5,-1.7321,0;-17.9904,12.6244,0;-2,6.9282,0;-9.3301,9.6244,0;-5.5,-2.5981,0;-18.8564,13.1244,0;-1.5,7.7942,0;-8.4641,9.1244,0;-3,10.3923,0;-7,13.8564,0;-5.866,10.6244,0;-4.5,-4.3301,0;-18.8564,15.1244,0;-16,29.4449,0;-.5,.866,0;-15.3923,8.1244,0;-1.5,-.866,0;-17.1244,9.1244,0;-1,3.4641,0;-12.7942,8.6244,0;-4,-1.7321,0;-17.9904,11.6244,0;-1.5,6.0622,0;-10.1961,9.1244,0;-5,-3.4641,0;-18.8564,14.1244,0;-2,8.6603,0;-7.5981,9.6244,0;-2.5,9.5263,0;-7.5,14.7224,0;-6.732,10.1244,0;-15.5,28.5789,0;-8,15.5885,0;-15,27.7128,0;-8.5,16.4545,0;-14.5,26.8468,0;-9,17.3205,0;-14,25.9808,0;-9.5,18.1865,0;-13.5,25.1147,0;-10,19.0526,0;-13,24.2487,0;-10.5,19.9186,0;-12.5,23.3827,0;-11,20.7846,0;-12,22.5167,0;-11.5,21.6506,0;-4.5,11.2583,0;-5.5,12.9904,0;-5,12.1244,0;-2.5,11.2583,0;-7.5,12.9904,0;-5,10.1244,0;-4,10.3923,0;-6,13.8564,0;-5.866,11.6244,0;.5,0,0;-16.2583,7.1244,0;-1.5,1.7321,0;-14.5263,9.1244,0;-.25,-1.299,0;-17.5574,7.8744,0;0,2.5981,0;-13.6603,7.6244,0;-2.75,-.433,0;-16.6913,10.3744,0;-2,4.3301,0;-11.9282,9.6244,0;-2.75,-2.1651,0;-18.4234,10.3744,0;-.5,5.1962,0;-11.0622,8.1244,0;-5.25,-1.299,0;-17.5574,12.8744,0;-2.5,6.9282,0;-9.3301,10.1244,0;-6,-2.5981,0;-19.2894,12.8744,0;-1,7.7942,0;-8.4641,8.6244,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-18.3564,15.1244,0;-19.3564,15.1244,0;-18.8564,15.6244,0;-15.567,29.6949,0;-16.433,29.1949,0;-16.25,29.8779,0;-.933,.616,0;-.067,1.116,0;-15.6423,8.5574,0;-15.1423,7.6913,0;-1.5,-.366,0;-1.5,-1.366,0;-16.6244,9.1244,0;-17.6244,9.1244,0;-1.433,3.2141,0;-.567,3.7141,0;-13.0442,9.0574,0;-12.5442,8.1913,0;-4,-1.2321,0;-4,-2.2321,0;-17.4904,11.6244,0;-18.4904,11.6244,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.4461,9.5574,0;-9.9461,8.6913,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-18.3564,14.1244,0;-19.3564,14.1244,0;-2.433,8.4103,0;-1.567,8.9103,0;-7.8481,10.0574,0;-7.3481,9.1913,0;-2.067,9.7763,0;-2.933,9.2763,0;-7.933,14.4724,0;-7.067,14.9724,0;-6.482,9.6913,0;-6.982,10.5574,0;-15.933,28.3289,0;-15.067,28.8289,0;-8.433,15.3385,0;-7.567,15.8385,0;-15.433,27.4628,0;-14.567,27.9628,0;-8.933,16.2045,0;-8.067,16.7045,0;-14.067,27.0968,0;-14.933,26.5968,0;-9.433,17.0705,0;-8.567,17.5705,0;-13.567,26.2308,0;-14.433,25.7308,0;-9.933,17.9365,0;-9.067,18.4365,0;-13.067,25.3647,0;-13.933,24.8647,0;-10.433,18.8026,0;-9.567,19.3026,0;-12.567,24.4987,0;-13.433,23.9987,0;-10.933,19.6686,0;-10.067,20.1686,0;-12.067,23.6327,0;-12.933,23.1327,0;-11.433,20.5346,0;-10.567,21.0346,0;-11.567,22.7667,0;-12.433,22.2667,0;-11.933,21.4006,0;-11.067,21.9006,0;-4.067,11.5083,0;-4.933,11.0083,0;-5.933,12.7404,0;-5.067,13.2404,0;-4.567,12.3744,0;

Duplicates ChEBI187861

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187861.sdf

Formula	C₆₆H₁₀₄O₆
MW	993.54
InChIKey	MYHPHKAALNXHEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	176
Number_Heavy_Atoms	72
Number_Rings	0
Number_Bonds	175
Rotat_Bonds	53
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	19.22
logP	19.592
PSA	78.9
MR	317.543
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.05763
PM7_Total_Energy_ev	-11281.78399
PM7_Electronic_Energy_ev	-171567.93031
PM7_Dipole_Debye	2.44779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	996.85
PM7_COSMO_Volue_cubic_ang	1456.85
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	10.18
PM7_Global_Hardness_ev	5.09
PM7_Global_Softness_ev	0.19646365422396855
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.2725
PM7_Electrophilicity_ev	1.8519611001964638
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=C/C/C=CC/C=CC/C=CCC)COC(=O)CCCCCCCCCCCCCCCCCC
InChI	1/C66H104O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,50-51,53-54,63H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-49,52,55-62H2,1-3H3
InChI_3D	1S/C66H104O6/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/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,41-42,44-45,50-51,53-54,63H,4-6,9,12-15,18,21-24,27,30-32,37-40,43,46-49,52,55-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,44-41-,45-42-,53-50-,54-51-/t63-/m1/s1
AuxInfo	1/0/N:28,29,30,41,42,48,21,22,50,17,18,52,37,38,54,13,14,56,9,10,58,33,34,60,5,6,62,1,2,63,31,32,3,4,7,8,61,35,36,59,11,12,57,15,16,55,39,40,53,19,20,51,23,24,49,43,44,46,45,47,65,64,66,26,25,27,68,67,69,71,70,72/rA:176cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27s44;s30;s46;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61s62;;;s64s65;d25;d26;d27;s25s64;s26s65;s27s66;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;s62;s63;s63;s64;s64;s65;s65;s66;/rC:;-16.2583,7.6244,0;-1,1.7321,0;-14.5263,8.6244,0;-.5,-.866,0;-17.1244,8.1244,0;-.5,2.5981,0;-13.6603,8.1244,0;-2.5,-.866,0;-17.1244,10.1244,0;-1.5,4.3301,0;-11.9282,9.1244,0;-3,-1.7321,0;-17.9904,10.6244,0;-1,5.1962,0;-11.0622,8.6244,0;-5,-1.7321,0;-17.9904,12.6244,0;-2,6.9282,0;-9.3301,9.6244,0;-5.5,-2.5981,0;-18.8564,13.1244,0;-1.5,7.7942,0;-8.4641,9.1244,0;-3,10.3923,0;-7,13.8564,0;-5.866,10.6244,0;-4.5,-4.3301,0;-18.8564,15.1244,0;-16,29.4449,0;-.5,.866,0;-15.3923,8.1244,0;-1.5,-.866,0;-17.1244,9.1244,0;-1,3.4641,0;-12.7942,8.6244,0;-4,-1.7321,0;-17.9904,11.6244,0;-1.5,6.0622,0;-10.1961,9.1244,0;-5,-3.4641,0;-18.8564,14.1244,0;-2,8.6603,0;-7.5981,9.6244,0;-2.5,9.5263,0;-7.5,14.7224,0;-6.732,10.1244,0;-15.5,28.5789,0;-8,15.5885,0;-15,27.7128,0;-8.5,16.4545,0;-14.5,26.8468,0;-9,17.3205,0;-14,25.9808,0;-9.5,18.1865,0;-13.5,25.1147,0;-10,19.0526,0;-13,24.2487,0;-10.5,19.9186,0;-12.5,23.3827,0;-11,20.7846,0;-12,22.5167,0;-11.5,21.6506,0;-4.5,11.2583,0;-5.5,12.9904,0;-5,12.1244,0;-2.5,11.2583,0;-7.5,12.9904,0;-5,10.1244,0;-4,10.3923,0;-6,13.8564,0;-5.866,11.6244,0;.5,0,0;-16.2583,7.1244,0;-1.5,1.7321,0;-14.5263,9.1244,0;-.25,-1.299,0;-17.5574,7.8744,0;0,2.5981,0;-13.6603,7.6244,0;-2.75,-.433,0;-16.6913,10.3744,0;-2,4.3301,0;-11.9282,9.6244,0;-2.75,-2.1651,0;-18.4234,10.3744,0;-.5,5.1962,0;-11.0622,8.1244,0;-5.25,-1.299,0;-17.5574,12.8744,0;-2.5,6.9282,0;-9.3301,10.1244,0;-6,-2.5981,0;-19.2894,12.8744,0;-1,7.7942,0;-8.4641,8.6244,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-18.3564,15.1244,0;-19.3564,15.1244,0;-18.8564,15.6244,0;-15.567,29.6949,0;-16.433,29.1949,0;-16.25,29.8779,0;-.933,.616,0;-.067,1.116,0;-15.6423,8.5574,0;-15.1423,7.6913,0;-1.5,-.366,0;-1.5,-1.366,0;-16.6244,9.1244,0;-17.6244,9.1244,0;-1.433,3.2141,0;-.567,3.7141,0;-13.0442,9.0574,0;-12.5442,8.1913,0;-4,-1.2321,0;-4,-2.2321,0;-17.4904,11.6244,0;-18.4904,11.6244,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.4461,9.5574,0;-9.9461,8.6913,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-18.3564,14.1244,0;-19.3564,14.1244,0;-2.433,8.4103,0;-1.567,8.9103,0;-7.8481,10.0574,0;-7.3481,9.1913,0;-2.067,9.7763,0;-2.933,9.2763,0;-7.933,14.4724,0;-7.067,14.9724,0;-6.482,9.6913,0;-6.982,10.5574,0;-15.933,28.3289,0;-15.067,28.8289,0;-8.433,15.3385,0;-7.567,15.8385,0;-15.433,27.4628,0;-14.567,27.9628,0;-8.933,16.2045,0;-8.067,16.7045,0;-14.067,27.0968,0;-14.933,26.5968,0;-9.433,17.0705,0;-8.567,17.5705,0;-13.567,26.2308,0;-14.433,25.7308,0;-9.933,17.9365,0;-9.067,18.4365,0;-13.067,25.3647,0;-13.933,24.8647,0;-10.433,18.8026,0;-9.567,19.3026,0;-12.567,24.4987,0;-13.433,23.9987,0;-10.933,19.6686,0;-10.067,20.1686,0;-12.067,23.6327,0;-12.933,23.1327,0;-11.433,20.5346,0;-10.567,21.0346,0;-11.567,22.7667,0;-12.433,22.2667,0;-11.933,21.4006,0;-11.067,21.9006,0;-4.067,11.5083,0;-4.933,11.0083,0;-5.933,12.7404,0;-5.067,13.2404,0;-4.567,12.3744,0;
Duplicates	ChEBI187861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187861.sdf