CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183122 (97980)

Formula C₆₀H₁₀₈O₆

MW 925.51

InChIKey LMDKYZMZAVANKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 174

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 173

Rotat_Bonds 55

Unbranched_Chain 19

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 21.08

logP 19.0434

PSA 78.9

MR 292.493

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.22633

PM7_Total_Energy_ev -10604.02446

PM7_Electronic_Energy_ev -158591.55576

PM7_Dipole_Debye 3.73527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev 0.824

PM7_COSMO_Area_square_ang 979.75

PM7_COSMO_Volue_cubic_ang 1377.35

PM7_Electron_Affinity_ev -0.824

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 10.13

PM7_Global_Hardness_ev 5.065

PM7_Global_Softness_ev 0.19743336623889438

PM7_Chemical_Potential_ev -4.241

PM7_Electronigativity_ev 4.241

PM7_Back_Donation_Energy_ev -1.26625

PM7_Electrophilicity_ev 1.7755262586377099

OPENEYE_Name [(2~{S})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC

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

InChI 1/C60H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24-29,57H,4-14,16-17,19-23,30-56H2,1-3H3

InChI_3D 1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24-29,57H,4-14,16-17,19-23,30-56H2,1-3H3/b18-15-,27-24-,28-25-,29-26-/t57-/m1/s1

AuxInfo 1/0/N:13,14,12,26,27,25,37,38,28,47,48,16,50,51,3,40,41,1,30,31,15,18,19,2,5,6,4,7,8,20,21,32,33,17,42,43,29,52,53,39,56,57,49,54,55,44,45,46,34,35,36,22,23,24,58,59,60,9,10,11,61,62,63,64,65,66/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s25;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s44;s40s47;s41s48;s42;s43;s45;s46;s52s54;s53s55;;;s58s59;d9;d10;d11;s9s58;s10s59;s11s60;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;17.4186,13.0981,0;12.1603,-3.7942,0;17.4186,12.0981,0;11.1603,-3.7942,0;3.5622,6.0981,0;8.7583,7.0981,0;6.1603,4.866,0;1.5,-4.3301,0;10.4904,17.0981,0;16.1603,-10.7224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;16.5526,13.5981,0;12.6603,-4.6603,0;16.5526,11.5981,0;10.6603,-2.9282,0;2.6962,5.5981,0;9.6244,7.5981,0;6.6603,4,0;1,-3.4641,0;11.3564,16.5981,0;15.6603,-9.8564,0;.5,-2.5981,0;-1.634,3.0981,0;15.6865,14.0981,0;13.1603,-5.5263,0;15.6865,11.0981,0;10.1603,-2.0622,0;1.8301,5.0981,0;10.4904,8.0981,0;7.1603,3.134,0;12.2224,16.0981,0;15.1603,-8.9904,0;-.7679,3.5981,0;14.8205,14.5981,0;13.6603,-6.3923,0;14.8205,10.5981,0;9.6603,-1.1962,0;.9641,4.5981,0;11.3564,8.5981,0;7.6603,2.268,0;13.0885,15.5981,0;14.6603,-8.1244,0;.0981,4.0981,0;13.9545,15.0981,0;14.1603,-7.2583,0;13.9545,10.0981,0;9.1603,-.3301,0;12.2224,9.0981,0;8.1603,1.4019,0;13.0885,9.5981,0;8.6603,.5359,0;5.2942,6.0981,0;7.0263,7.0981,0;6.1603,6.5981,0;3.5622,7.0981,0;8.7583,6.0981,0;5.1603,4.866,0;4.4282,5.5981,0;7.8923,7.5981,0;6.6603,5.7321,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;17.8516,13.3481,0;12.4103,-3.3612,0;17.8516,11.8481,0;10.9103,-4.2272,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.2404,16.6651,0;10.7404,17.5311,0;10.0574,17.3481,0;15.7272,-10.9724,0;16.5933,-10.4724,0;16.4103,-11.1554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;16.3026,13.1651,0;16.8026,14.0311,0;12.2272,-4.9103,0;13.0933,-4.4103,0;16.3026,12.0311,0;16.8026,11.1651,0;11.0933,-2.6782,0;10.2272,-3.1782,0;2.4462,6.0311,0;2.9462,5.1651,0;9.8744,7.1651,0;9.3744,8.0311,0;6.2272,3.75,0;7.0933,4.25,0;1.433,-3.2141,0;.567,-3.7141,0;11.6064,17.0311,0;11.1064,16.1651,0;16.0933,-9.6064,0;15.2272,-10.1064,0;.933,-2.3481,0;.067,-2.8481,0;-1.384,2.6651,0;-1.884,3.5311,0;15.4365,13.6651,0;15.9365,14.5311,0;12.7272,-5.7763,0;13.5933,-5.2763,0;15.4365,11.5311,0;15.9365,10.6651,0;10.5933,-1.8122,0;9.7272,-2.3122,0;1.5801,5.5311,0;2.0801,4.6651,0;10.7404,7.6651,0;10.2404,8.5311,0;6.7272,2.884,0;7.5933,3.384,0;12.4724,16.5311,0;11.9724,15.6651,0;15.5933,-8.7404,0;14.7272,-9.2404,0;-.5179,3.1651,0;-1.0179,4.0311,0;14.5705,14.1651,0;15.0705,15.0311,0;13.2272,-6.6423,0;14.0933,-6.1423,0;14.5705,11.0311,0;15.0705,10.1651,0;10.0933,-.9462,0;9.2272,-1.4462,0;.7141,5.0311,0;1.2141,4.1651,0;11.6064,8.1651,0;11.1064,9.0311,0;7.2272,2.0179,0;8.0933,2.518,0;13.3385,16.0311,0;12.8385,15.1651,0;15.0933,-7.8744,0;14.2272,-8.3744,0;.3481,3.6651,0;-.1519,4.5311,0;13.7045,14.6651,0;14.2045,15.5311,0;13.7272,-7.5083,0;14.5933,-7.0083,0;13.7045,10.5311,0;14.2045,9.6651,0;9.5933,-.0801,0;8.7272,-.5801,0;12.4724,8.6651,0;11.9724,9.5311,0;7.7272,1.1519,0;8.5933,1.6519,0;12.8385,10.0311,0;13.3385,9.1651,0;9.0933,.7859,0;8.2272,.2859,0;5.0442,6.5311,0;5.5442,5.6651,0;7.2763,6.6651,0;6.7763,7.5311,0;5.9103,7.0311,0;

Duplicates ChEBI183122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183122.sdf

Formula	C₆₀H₁₀₈O₆
MW	925.51
InChIKey	LMDKYZMZAVANKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	174
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	173
Rotat_Bonds	55
Unbranched_Chain	19
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	21.08
logP	19.0434
PSA	78.9
MR	292.493
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.22633
PM7_Total_Energy_ev	-10604.02446
PM7_Electronic_Energy_ev	-158591.55576
PM7_Dipole_Debye	3.73527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	0.824
PM7_COSMO_Area_square_ang	979.75
PM7_COSMO_Volue_cubic_ang	1377.35
PM7_Electron_Affinity_ev	-0.824
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	10.13
PM7_Global_Hardness_ev	5.065
PM7_Global_Softness_ev	0.19743336623889438
PM7_Chemical_Potential_ev	-4.241
PM7_Electronigativity_ev	4.241
PM7_Back_Donation_Energy_ev	-1.26625
PM7_Electrophilicity_ev	1.7755262586377099
OPENEYE_Name	[(2~{S})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI	1/C60H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24-29,57H,4-14,16-17,19-23,30-56H2,1-3H3
InChI_3D	1S/C60H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24-29,57H,4-14,16-17,19-23,30-56H2,1-3H3/b18-15-,27-24-,28-25-,29-26-/t57-/m1/s1
AuxInfo	1/0/N:13,14,12,26,27,25,37,38,28,47,48,16,50,51,3,40,41,1,30,31,15,18,19,2,5,6,4,7,8,20,21,32,33,17,42,43,29,52,53,39,56,57,49,54,55,44,45,46,34,35,36,22,23,24,58,59,60,9,10,11,61,62,63,64,65,66/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s25;s17;s18;s19;s20;s21;s22;s23;s24;s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s44;s40s47;s41s48;s42;s43;s45;s46;s52s54;s53s55;;;s58s59;d9;d10;d11;s9s58;s10s59;s11s60;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;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;17.4186,13.0981,0;12.1603,-3.7942,0;17.4186,12.0981,0;11.1603,-3.7942,0;3.5622,6.0981,0;8.7583,7.0981,0;6.1603,4.866,0;1.5,-4.3301,0;10.4904,17.0981,0;16.1603,-10.7224,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;16.5526,13.5981,0;12.6603,-4.6603,0;16.5526,11.5981,0;10.6603,-2.9282,0;2.6962,5.5981,0;9.6244,7.5981,0;6.6603,4,0;1,-3.4641,0;11.3564,16.5981,0;15.6603,-9.8564,0;.5,-2.5981,0;-1.634,3.0981,0;15.6865,14.0981,0;13.1603,-5.5263,0;15.6865,11.0981,0;10.1603,-2.0622,0;1.8301,5.0981,0;10.4904,8.0981,0;7.1603,3.134,0;12.2224,16.0981,0;15.1603,-8.9904,0;-.7679,3.5981,0;14.8205,14.5981,0;13.6603,-6.3923,0;14.8205,10.5981,0;9.6603,-1.1962,0;.9641,4.5981,0;11.3564,8.5981,0;7.6603,2.268,0;13.0885,15.5981,0;14.6603,-8.1244,0;.0981,4.0981,0;13.9545,15.0981,0;14.1603,-7.2583,0;13.9545,10.0981,0;9.1603,-.3301,0;12.2224,9.0981,0;8.1603,1.4019,0;13.0885,9.5981,0;8.6603,.5359,0;5.2942,6.0981,0;7.0263,7.0981,0;6.1603,6.5981,0;3.5622,7.0981,0;8.7583,6.0981,0;5.1603,4.866,0;4.4282,5.5981,0;7.8923,7.5981,0;6.6603,5.7321,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;17.8516,13.3481,0;12.4103,-3.3612,0;17.8516,11.8481,0;10.9103,-4.2272,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;10.2404,16.6651,0;10.7404,17.5311,0;10.0574,17.3481,0;15.7272,-10.9724,0;16.5933,-10.4724,0;16.4103,-11.1554,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;16.3026,13.1651,0;16.8026,14.0311,0;12.2272,-4.9103,0;13.0933,-4.4103,0;16.3026,12.0311,0;16.8026,11.1651,0;11.0933,-2.6782,0;10.2272,-3.1782,0;2.4462,6.0311,0;2.9462,5.1651,0;9.8744,7.1651,0;9.3744,8.0311,0;6.2272,3.75,0;7.0933,4.25,0;1.433,-3.2141,0;.567,-3.7141,0;11.6064,17.0311,0;11.1064,16.1651,0;16.0933,-9.6064,0;15.2272,-10.1064,0;.933,-2.3481,0;.067,-2.8481,0;-1.384,2.6651,0;-1.884,3.5311,0;15.4365,13.6651,0;15.9365,14.5311,0;12.7272,-5.7763,0;13.5933,-5.2763,0;15.4365,11.5311,0;15.9365,10.6651,0;10.5933,-1.8122,0;9.7272,-2.3122,0;1.5801,5.5311,0;2.0801,4.6651,0;10.7404,7.6651,0;10.2404,8.5311,0;6.7272,2.884,0;7.5933,3.384,0;12.4724,16.5311,0;11.9724,15.6651,0;15.5933,-8.7404,0;14.7272,-9.2404,0;-.5179,3.1651,0;-1.0179,4.0311,0;14.5705,14.1651,0;15.0705,15.0311,0;13.2272,-6.6423,0;14.0933,-6.1423,0;14.5705,11.0311,0;15.0705,10.1651,0;10.0933,-.9462,0;9.2272,-1.4462,0;.7141,5.0311,0;1.2141,4.1651,0;11.6064,8.1651,0;11.1064,9.0311,0;7.2272,2.0179,0;8.0933,2.518,0;13.3385,16.0311,0;12.8385,15.1651,0;15.0933,-7.8744,0;14.2272,-8.3744,0;.3481,3.6651,0;-.1519,4.5311,0;13.7045,14.6651,0;14.2045,15.5311,0;13.7272,-7.5083,0;14.5933,-7.0083,0;13.7045,10.5311,0;14.2045,9.6651,0;9.5933,-.0801,0;8.7272,-.5801,0;12.4724,8.6651,0;11.9724,9.5311,0;7.7272,1.1519,0;8.5933,1.6519,0;12.8385,10.0311,0;13.3385,9.1651,0;9.0933,.7859,0;8.2272,.2859,0;5.0442,6.5311,0;5.5442,5.6651,0;7.2763,6.6651,0;6.7763,7.5311,0;5.9103,7.0311,0;
Duplicates	ChEBI183122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183122.sdf