CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185114 (99777)

Formula C₆₅H₁₁₄O₆

MW 991.61

InChIKey VNEYFIOINOJOEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 185

Number_Heavy_Atoms 71

Number_Rings 0

Number_Bonds 184

Rotat_Bonds 58

Unbranched_Chain 23

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 22.24

logP 20.5459

PSA 78.9

MR 315.58

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.87409

PM7_Total_Energy_ev -11298.24718

PM7_Electronic_Energy_ev -179463.45893

PM7_Dipole_Debye 3.1564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 968.94

PM7_COSMO_Volue_cubic_ang 1542.72

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 10.382

PM7_Global_Hardness_ev 5.191

PM7_Global_Softness_ev 0.19264110961279138

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.29775

PM7_Electrophilicity_ev 1.8109127335773454

OPENEYE_Name [(1~{S})-1-[[(~{Z})-icos-11-enoyl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCCCC/C=CCCCCCCCC

InChI 1/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,36,42,45,62H,4-8,10-11,13-17,19-20,22-24,30-35,37-41,43-44,46-61H2,1-3H3

InChI_3D 1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,36,42,45,62H,4-8,10-11,13-17,19-20,22-24,30-35,37-41,43-44,46-61H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,36-27-,45-42-/t62-/m1/s1

AuxInfo 1/0/N:18,17,16,32,31,22,42,41,7,50,49,5,52,51,20,44,43,3,35,34,1,25,24,19,10,9,2,12,11,27,37,46,54,26,58,4,36,60,21,45,62,6,53,61,8,57,59,23,55,56,33,47,48,38,39,40,28,29,30,63,64,65,13,14,15,66,67,68,69,70,71/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s16;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s23;s24;s25;s26;s27;s28s33;s29;s30;s31;s32;s34;s35;s36;s37;s39;s40;s41;s42;s43s49;s44s50;s45;s46;s47;s48;s53s55;s54;s56;s58;s59;s60s61;;;s63s64;d13;d14;d15;s13s63;s14s64;s15s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;22.5,2.5981,0;9.5,-13.4019,0;22,1.7321,0;8.634,-12.9019,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;30.5,2.5981,0;9.5,-21.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;23.5,2.5981,0;9.5,-14.4019,0;21,1.7321,0;8.634,-11.9019,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;29.5,2.5981,0;9.5,-20.4019,0;4,3.4641,0;24.5,2.5981,0;9.5,-15.4019,0;20,1.7321,0;8.634,-10.9019,0;5,3.4641,0;14,1.7321,0;8.634,-.9019,0;28.5,2.5981,0;9.5,-19.4019,0;25.5,2.5981,0;9.5,-16.4019,0;19,1.7321,0;8.634,-9.9019,0;15,1.7321,0;8.634,-1.9019,0;27.5,2.5981,0;9.5,-18.4019,0;26.5,2.5981,0;9.5,-17.4019,0;18,1.7321,0;8.634,-8.9019,0;16,1.7321,0;8.634,-2.9019,0;17,1.7321,0;8.634,-7.9019,0;8.634,-3.9019,0;8.634,-6.9019,0;8.634,-4.9019,0;8.634,-5.9019,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;7.7679,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,1.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;22.25,3.0311,0;9.933,-13.1519,0;22.25,1.299,0;8.201,-13.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;30.5,2.0981,0;30.5,3.0981,0;31,2.5981,0;9,-21.4019,0;10,-21.4019,0;9.5,-21.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;23.5,2.0981,0;23.5,3.0981,0;9,-14.4019,0;10,-14.4019,0;21,2.2321,0;21,1.2321,0;9.134,-11.9019,0;8.134,-11.9019,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;29.5,3.0981,0;29.5,2.0981,0;10,-20.4019,0;9,-20.4019,0;4,2.9641,0;4,3.9641,0;24.5,2.0981,0;24.5,3.0981,0;9,-15.4019,0;10,-15.4019,0;20,2.2321,0;20,1.2321,0;9.134,-10.9019,0;8.134,-10.9019,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;8.134,-.9019,0;9.134,-.9019,0;28.5,3.0981,0;28.5,2.0981,0;10,-19.4019,0;9,-19.4019,0;25.5,2.0981,0;25.5,3.0981,0;9,-16.4019,0;10,-16.4019,0;19,2.2321,0;19,1.2321,0;9.134,-9.9019,0;8.134,-9.9019,0;15,1.2321,0;15,2.2321,0;8.134,-1.9019,0;9.134,-1.9019,0;27.5,3.0981,0;27.5,2.0981,0;10,-18.4019,0;9,-18.4019,0;26.5,2.0981,0;26.5,3.0981,0;9,-17.4019,0;10,-17.4019,0;18,2.2321,0;18,1.2321,0;9.134,-8.9019,0;8.134,-8.9019,0;16,1.2321,0;16,2.2321,0;8.134,-2.9019,0;9.134,-2.9019,0;17,2.2321,0;17,1.2321,0;9.134,-7.9019,0;8.134,-7.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-6.9019,0;8.134,-6.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-5.9019,0;8.134,-5.9019,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;

Duplicates ChEBI185114

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185114.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185114.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185114.sdf

Formula	C₆₅H₁₁₄O₆
MW	991.61
InChIKey	VNEYFIOINOJOEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	185
Number_Heavy_Atoms	71
Number_Rings	0
Number_Bonds	184
Rotat_Bonds	58
Unbranched_Chain	23
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	22.24
logP	20.5459
PSA	78.9
MR	315.58
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.87409
PM7_Total_Energy_ev	-11298.24718
PM7_Electronic_Energy_ev	-179463.45893
PM7_Dipole_Debye	3.1564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	968.94
PM7_COSMO_Volue_cubic_ang	1542.72
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	10.382
PM7_Global_Hardness_ev	5.191
PM7_Global_Softness_ev	0.19264110961279138
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.29775
PM7_Electrophilicity_ev	1.8109127335773454
OPENEYE_Name	[(1~{S})-1-[[(~{Z})-icos-11-enoyl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI	1/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,36,42,45,62H,4-8,10-11,13-17,19-20,22-24,30-35,37-41,43-44,46-61H2,1-3H3
InChI_3D	1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-29,36,42,45,62H,4-8,10-11,13-17,19-20,22-24,30-35,37-41,43-44,46-61H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,36-27-,45-42-/t62-/m1/s1
AuxInfo	1/0/N:18,17,16,32,31,22,42,41,7,50,49,5,52,51,20,44,43,3,35,34,1,25,24,19,10,9,2,12,11,27,37,46,54,26,58,4,36,60,21,45,62,6,53,61,8,57,59,23,55,56,33,47,48,38,39,40,28,29,30,63,64,65,13,14,15,66,67,68,69,70,71/rA:185cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s16;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s23;s24;s25;s26;s27;s28s33;s29;s30;s31;s32;s34;s35;s36;s37;s39;s40;s41;s42;s43s49;s44s50;s45;s46;s47;s48;s53s55;s54;s56;s58;s59;s60s61;;;s63s64;d13;d14;d15;s13s63;s14s64;s15s65;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;22.5,2.5981,0;9.5,-13.4019,0;22,1.7321,0;8.634,-12.9019,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;30.5,2.5981,0;9.5,-21.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;23.5,2.5981,0;9.5,-14.4019,0;21,1.7321,0;8.634,-11.9019,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;29.5,2.5981,0;9.5,-20.4019,0;4,3.4641,0;24.5,2.5981,0;9.5,-15.4019,0;20,1.7321,0;8.634,-10.9019,0;5,3.4641,0;14,1.7321,0;8.634,-.9019,0;28.5,2.5981,0;9.5,-19.4019,0;25.5,2.5981,0;9.5,-16.4019,0;19,1.7321,0;8.634,-9.9019,0;15,1.7321,0;8.634,-1.9019,0;27.5,2.5981,0;9.5,-18.4019,0;26.5,2.5981,0;9.5,-17.4019,0;18,1.7321,0;8.634,-8.9019,0;16,1.7321,0;8.634,-2.9019,0;17,1.7321,0;8.634,-7.9019,0;8.634,-3.9019,0;8.634,-6.9019,0;8.634,-4.9019,0;8.634,-5.9019,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;7.7679,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,1.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;22.25,3.0311,0;9.933,-13.1519,0;22.25,1.299,0;8.201,-13.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;30.5,2.0981,0;30.5,3.0981,0;31,2.5981,0;9,-21.4019,0;10,-21.4019,0;9.5,-21.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;23.5,2.0981,0;23.5,3.0981,0;9,-14.4019,0;10,-14.4019,0;21,2.2321,0;21,1.2321,0;9.134,-11.9019,0;8.134,-11.9019,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;29.5,3.0981,0;29.5,2.0981,0;10,-20.4019,0;9,-20.4019,0;4,2.9641,0;4,3.9641,0;24.5,2.0981,0;24.5,3.0981,0;9,-15.4019,0;10,-15.4019,0;20,2.2321,0;20,1.2321,0;9.134,-10.9019,0;8.134,-10.9019,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;8.134,-.9019,0;9.134,-.9019,0;28.5,3.0981,0;28.5,2.0981,0;10,-19.4019,0;9,-19.4019,0;25.5,2.0981,0;25.5,3.0981,0;9,-16.4019,0;10,-16.4019,0;19,2.2321,0;19,1.2321,0;9.134,-9.9019,0;8.134,-9.9019,0;15,1.2321,0;15,2.2321,0;8.134,-1.9019,0;9.134,-1.9019,0;27.5,3.0981,0;27.5,2.0981,0;10,-18.4019,0;9,-18.4019,0;26.5,2.0981,0;26.5,3.0981,0;9,-17.4019,0;10,-17.4019,0;18,2.2321,0;18,1.2321,0;9.134,-8.9019,0;8.134,-8.9019,0;16,1.2321,0;16,2.2321,0;8.134,-2.9019,0;9.134,-2.9019,0;17,2.2321,0;17,1.2321,0;9.134,-7.9019,0;8.134,-7.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-6.9019,0;8.134,-6.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-5.9019,0;8.134,-5.9019,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;
Duplicates	ChEBI185114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185114.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185114.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185114.sdf