CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184807 (99500)

Formula C₆₃H₁₁₄O₆

MW 967.59

InChIKey GNKDSUNTVMVVBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 183

Number_Heavy_Atoms 69

Number_Rings 0

Number_Bonds 182

Rotat_Bonds 58

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 22.97

logP 20.2137

PSA 78.9

MR 306.914

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.38713

PM7_Total_Energy_ev -11053.92002

PM7_Electronic_Energy_ev -172859.81899

PM7_Dipole_Debye 2.42894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 998.71

PM7_COSMO_Volue_cubic_ang 1475.3

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 10.464

PM7_Global_Hardness_ev 5.232

PM7_Global_Softness_ev 0.191131498470948

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.308

PM7_Electrophilicity_ev 1.7678326643730886

OPENEYE_Name [(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-octadecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

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

InChI 1/C63H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,60H,4-15,18,21-24,27,30-59H2,1-3H3

InChI_3D 1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,60H,4-15,18,21-24,27,30-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-/t60-/m1/s1

AuxInfo 1/0/N:13,12,14,25,24,26,35,34,36,28,27,42,18,17,48,6,5,53,2,1,56,16,15,58,4,3,60,8,7,20,30,19,38,59,44,29,57,50,37,55,54,43,52,51,49,46,45,47,40,39,41,32,31,33,22,21,23,62,61,63,10,9,11,65,64,66,68,67,69/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24s27;s25s28;s26;s29;s30;s31;s32;s33;s36;s37;s38;s39;s40;s41;s42;s43s47;s44;s45;s46;s48;s50s51;s52;s53;s55;s56;s57;s58s59;;;s61s62;d9;d10;d11;s9s61;s10s62;s11s63;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;/rC:;9.2679,15.7321,0;-1,1.7321,0;11,16.7321,0;-.5,-.866,0;8.4019,16.2321,0;-.5,2.5981,0;11.866,16.2321,0;11.866,4.2321,0;10.134,-.7679,0;9.5,2.5981,0;2,-5.1962,0;8.4019,21.2321,0;10.134,-17.7679,0;-.5,.866,0;10.134,16.2321,0;0,-1.7321,0;8.4019,17.2321,0;.5,2.5981,0;11.866,15.2321,0;11.866,5.2321,0;10.134,-1.7679,0;8.5,2.5981,0;1.5,-4.3301,0;8.4019,20.2321,0;10.134,-16.7679,0;.5,-2.5981,0;8.4019,18.2321,0;1.5,2.5981,0;11.866,14.2321,0;11.866,6.2321,0;10.134,-2.7679,0;7.5,2.5981,0;1,-3.4641,0;8.4019,19.2321,0;10.134,-15.7679,0;2.5,2.5981,0;11.866,13.2321,0;11.866,7.2321,0;10.134,-3.7679,0;6.5,2.5981,0;10.134,-14.7679,0;3.5,2.5981,0;11.866,12.2321,0;11.866,8.2321,0;10.134,-4.7679,0;5.5,2.5981,0;10.134,-13.7679,0;4.5,2.5981,0;11.866,11.2321,0;11.866,9.2321,0;10.134,-5.7679,0;10.134,-12.7679,0;11.866,10.2321,0;10.134,-6.7679,0;10.134,-11.7679,0;10.134,-7.7679,0;10.134,-10.7679,0;10.134,-8.7679,0;10.134,-9.7679,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;9.268,-.2679,0;10,3.4641,0;11,3.7321,0;11,-.2679,0;10,1.7321,0;.5,0,0;9.2679,15.2321,0;-1.5,1.7321,0;11,17.2321,0;-1,-.866,0;7.9689,15.9821,0;-.75,3.0311,0;12.299,16.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.9019,21.2321,0;7.9019,21.2321,0;8.4019,21.7321,0;9.634,-17.7679,0;10.634,-17.7679,0;10.134,-18.2679,0;-.933,.616,0;-.067,1.116,0;9.884,16.6651,0;10.384,15.799,0;.433,-1.4821,0;-.433,-1.9821,0;8.9019,17.2321,0;7.9019,17.2321,0;.5,2.0981,0;.5,3.0981,0;11.366,15.2321,0;12.366,15.2321,0;12.366,5.2321,0;11.366,5.2321,0;9.634,-1.7679,0;10.634,-1.7679,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;7.9019,20.2321,0;8.9019,20.2321,0;10.634,-16.7679,0;9.634,-16.7679,0;.067,-2.8481,0;.933,-2.3481,0;8.9019,18.2321,0;7.9019,18.2321,0;1.5,2.0981,0;1.5,3.0981,0;11.366,14.2321,0;12.366,14.2321,0;12.366,6.2321,0;11.366,6.2321,0;9.634,-2.7679,0;10.634,-2.7679,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;7.9019,19.2321,0;8.9019,19.2321,0;10.634,-15.7679,0;9.634,-15.7679,0;2.5,2.0981,0;2.5,3.0981,0;11.366,13.2321,0;12.366,13.2321,0;12.366,7.2321,0;11.366,7.2321,0;9.634,-3.7679,0;10.634,-3.7679,0;6.5,3.0981,0;6.5,2.0981,0;10.634,-14.7679,0;9.634,-14.7679,0;3.5,2.0981,0;3.5,3.0981,0;11.366,12.2321,0;12.366,12.2321,0;12.366,8.2321,0;11.366,8.2321,0;9.634,-4.7679,0;10.634,-4.7679,0;5.5,3.0981,0;5.5,2.0981,0;10.634,-13.7679,0;9.634,-13.7679,0;4.5,2.0981,0;4.5,3.0981,0;11.366,11.2321,0;12.366,11.2321,0;12.366,9.2321,0;11.366,9.2321,0;9.634,-5.7679,0;10.634,-5.7679,0;10.634,-12.7679,0;9.634,-12.7679,0;11.366,10.2321,0;12.366,10.2321,0;9.634,-6.7679,0;10.634,-6.7679,0;10.634,-11.7679,0;9.634,-11.7679,0;9.634,-7.7679,0;10.634,-7.7679,0;10.634,-10.7679,0;9.634,-10.7679,0;9.634,-8.7679,0;10.634,-8.7679,0;10.634,-9.7679,0;9.634,-9.7679,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;

Duplicates ChEBI184807

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184807.sdf

Formula	C₆₃H₁₁₄O₆
MW	967.59
InChIKey	GNKDSUNTVMVVBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	183
Number_Heavy_Atoms	69
Number_Rings	0
Number_Bonds	182
Rotat_Bonds	58
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	22.97
logP	20.2137
PSA	78.9
MR	306.914
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.38713
PM7_Total_Energy_ev	-11053.92002
PM7_Electronic_Energy_ev	-172859.81899
PM7_Dipole_Debye	2.42894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	998.71
PM7_COSMO_Volue_cubic_ang	1475.3
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	10.464
PM7_Global_Hardness_ev	5.232
PM7_Global_Softness_ev	0.191131498470948
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.308
PM7_Electrophilicity_ev	1.7678326643730886
OPENEYE_Name	[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-octadecanoyloxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI	1/C63H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,60H,4-15,18,21-24,27,30-59H2,1-3H3
InChI_3D	1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,60H,4-15,18,21-24,27,30-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-/t60-/m1/s1
AuxInfo	1/0/N:13,12,14,25,24,26,35,34,36,28,27,42,18,17,48,6,5,53,2,1,56,16,15,58,4,3,60,8,7,20,30,19,38,59,44,29,57,50,37,55,54,43,52,51,49,46,45,47,40,39,41,32,31,33,22,21,23,62,61,63,10,9,11,65,64,66,68,67,69/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24s27;s25s28;s26;s29;s30;s31;s32;s33;s36;s37;s38;s39;s40;s41;s42;s43s47;s44;s45;s46;s48;s50s51;s52;s53;s55;s56;s57;s58s59;;;s61s62;d9;d10;d11;s9s61;s10s62;s11s63;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;/rC:;9.2679,15.7321,0;-1,1.7321,0;11,16.7321,0;-.5,-.866,0;8.4019,16.2321,0;-.5,2.5981,0;11.866,16.2321,0;11.866,4.2321,0;10.134,-.7679,0;9.5,2.5981,0;2,-5.1962,0;8.4019,21.2321,0;10.134,-17.7679,0;-.5,.866,0;10.134,16.2321,0;0,-1.7321,0;8.4019,17.2321,0;.5,2.5981,0;11.866,15.2321,0;11.866,5.2321,0;10.134,-1.7679,0;8.5,2.5981,0;1.5,-4.3301,0;8.4019,20.2321,0;10.134,-16.7679,0;.5,-2.5981,0;8.4019,18.2321,0;1.5,2.5981,0;11.866,14.2321,0;11.866,6.2321,0;10.134,-2.7679,0;7.5,2.5981,0;1,-3.4641,0;8.4019,19.2321,0;10.134,-15.7679,0;2.5,2.5981,0;11.866,13.2321,0;11.866,7.2321,0;10.134,-3.7679,0;6.5,2.5981,0;10.134,-14.7679,0;3.5,2.5981,0;11.866,12.2321,0;11.866,8.2321,0;10.134,-4.7679,0;5.5,2.5981,0;10.134,-13.7679,0;4.5,2.5981,0;11.866,11.2321,0;11.866,9.2321,0;10.134,-5.7679,0;10.134,-12.7679,0;11.866,10.2321,0;10.134,-6.7679,0;10.134,-11.7679,0;10.134,-7.7679,0;10.134,-10.7679,0;10.134,-8.7679,0;10.134,-9.7679,0;11,2.7321,0;11,.7321,0;11,1.7321,0;12.732,3.7321,0;9.268,-.2679,0;10,3.4641,0;11,3.7321,0;11,-.2679,0;10,1.7321,0;.5,0,0;9.2679,15.2321,0;-1.5,1.7321,0;11,17.2321,0;-1,-.866,0;7.9689,15.9821,0;-.75,3.0311,0;12.299,16.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.9019,21.2321,0;7.9019,21.2321,0;8.4019,21.7321,0;9.634,-17.7679,0;10.634,-17.7679,0;10.134,-18.2679,0;-.933,.616,0;-.067,1.116,0;9.884,16.6651,0;10.384,15.799,0;.433,-1.4821,0;-.433,-1.9821,0;8.9019,17.2321,0;7.9019,17.2321,0;.5,2.0981,0;.5,3.0981,0;11.366,15.2321,0;12.366,15.2321,0;12.366,5.2321,0;11.366,5.2321,0;9.634,-1.7679,0;10.634,-1.7679,0;8.5,3.0981,0;8.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;7.9019,20.2321,0;8.9019,20.2321,0;10.634,-16.7679,0;9.634,-16.7679,0;.067,-2.8481,0;.933,-2.3481,0;8.9019,18.2321,0;7.9019,18.2321,0;1.5,2.0981,0;1.5,3.0981,0;11.366,14.2321,0;12.366,14.2321,0;12.366,6.2321,0;11.366,6.2321,0;9.634,-2.7679,0;10.634,-2.7679,0;7.5,3.0981,0;7.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;7.9019,19.2321,0;8.9019,19.2321,0;10.634,-15.7679,0;9.634,-15.7679,0;2.5,2.0981,0;2.5,3.0981,0;11.366,13.2321,0;12.366,13.2321,0;12.366,7.2321,0;11.366,7.2321,0;9.634,-3.7679,0;10.634,-3.7679,0;6.5,3.0981,0;6.5,2.0981,0;10.634,-14.7679,0;9.634,-14.7679,0;3.5,2.0981,0;3.5,3.0981,0;11.366,12.2321,0;12.366,12.2321,0;12.366,8.2321,0;11.366,8.2321,0;9.634,-4.7679,0;10.634,-4.7679,0;5.5,3.0981,0;5.5,2.0981,0;10.634,-13.7679,0;9.634,-13.7679,0;4.5,2.0981,0;4.5,3.0981,0;11.366,11.2321,0;12.366,11.2321,0;12.366,9.2321,0;11.366,9.2321,0;9.634,-5.7679,0;10.634,-5.7679,0;10.634,-12.7679,0;9.634,-12.7679,0;11.366,10.2321,0;12.366,10.2321,0;9.634,-6.7679,0;10.634,-6.7679,0;10.634,-11.7679,0;9.634,-11.7679,0;9.634,-7.7679,0;10.634,-7.7679,0;10.634,-10.7679,0;9.634,-10.7679,0;9.634,-8.7679,0;10.634,-8.7679,0;10.634,-9.7679,0;9.634,-9.7679,0;11.5,2.7321,0;10.5,2.7321,0;10.5,.7321,0;11.5,.7321,0;11.5,1.7321,0;
Duplicates	ChEBI184807
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184807.sdf