CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185386 (100018)

Formula C₅₂H₉₀O₆

MW 811.28

InChIKey GAMHGECUGNEWQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 148

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 147

Rotat_Bonds 46

Unbranched_Chain 17

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 16.88

logP 15.6986

PSA 78.9

MR 253.563

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.26835

PM7_Total_Energy_ev -9376.53329

PM7_Electronic_Energy_ev -129512.21158

PM7_Dipole_Debye 2.94775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev 0.862

PM7_COSMO_Area_square_ang 829.6

PM7_COSMO_Volue_cubic_ang 1255.84

PM7_Electron_Affinity_ev -0.862

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 1.8060428461390332

OPENEYE_Name [(2~{S})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-pentadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC

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

InChI 1/C52H90O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,31,33,49H,4-6,8-9,11-15,17-18,21-22,24,27-30,32,34-48H2,1-3H3

InChI_3D 1S/C52H90O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,31,33,49H,4-6,8-9,11-15,17-18,21-22,24,27-30,32,34-48H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,33-31-/t49-/m0/s1

AuxInfo 1/0/N:14,15,16,20,27,28,7,35,36,5,37,41,18,30,44,3,22,46,1,9,48,17,10,49,2,4,23,19,47,31,6,38,8,45,42,21,43,39,29,40,33,32,34,25,24,26,51,50,52,12,11,13,54,53,55,57,56,58/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s13;s15;s16;s21;s22;s23;s24s29;s25;s26;s27;s28;s30s35;s31;s33;s34;s36;s38s39;s40;s41;s43;s44;s45;s46;s47s48;;;s50s51;d11;d12;d13;s11s50;s12s51;s13s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;/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;20.5,2.5981,0;20,1.7321,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;26.5,2.5981,0;8.634,-12.9019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;21.5,2.5981,0;19,1.7321,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;25.5,2.5981,0;8.634,-11.9019,0;4,3.4641,0;22.5,2.5981,0;18,1.7321,0;5,3.4641,0;14,1.7321,0;8.634,-.9019,0;24.5,2.5981,0;8.634,-10.9019,0;23.5,2.5981,0;17,1.7321,0;15,1.7321,0;8.634,-1.9019,0;8.634,-9.9019,0;16,1.7321,0;8.634,-2.9019,0;8.634,-8.9019,0;8.634,-3.9019,0;8.634,-7.9019,0;8.634,-4.9019,0;8.634,-6.9019,0;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;20.25,3.0311,0;20.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;26.5,2.0981,0;26.5,3.0981,0;27,2.5981,0;8.134,-12.9019,0;9.134,-12.9019,0;8.634,-13.4019,0;-.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;21.5,2.0981,0;21.5,3.0981,0;19,2.2321,0;19,1.2321,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;25.5,3.0981,0;25.5,2.0981,0;9.134,-11.9019,0;8.134,-11.9019,0;4,2.9641,0;4,3.9641,0;22.5,2.0981,0;22.5,3.0981,0;18,2.2321,0;18,1.2321,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;8.134,-.9019,0;9.134,-.9019,0;24.5,3.0981,0;24.5,2.0981,0;9.134,-10.9019,0;8.134,-10.9019,0;23.5,2.0981,0;23.5,3.0981,0;17,2.2321,0;17,1.2321,0;15,1.2321,0;15,2.2321,0;8.134,-1.9019,0;9.134,-1.9019,0;9.134,-9.9019,0;8.134,-9.9019,0;16,2.2321,0;16,1.2321,0;8.134,-2.9019,0;9.134,-2.9019,0;9.134,-8.9019,0;8.134,-8.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-7.9019,0;8.134,-7.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-6.9019,0;8.134,-6.9019,0;8.134,-5.9019,0;9.134,-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 ChEBI185386

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185386.sdf

Formula	C₅₂H₉₀O₆
MW	811.28
InChIKey	GAMHGECUGNEWQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	148
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	147
Rotat_Bonds	46
Unbranched_Chain	17
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	16.88
logP	15.6986
PSA	78.9
MR	253.563
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.26835
PM7_Total_Energy_ev	-9376.53329
PM7_Electronic_Energy_ev	-129512.21158
PM7_Dipole_Debye	2.94775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	0.862
PM7_COSMO_Area_square_ang	829.6
PM7_COSMO_Volue_cubic_ang	1255.84
PM7_Electron_Affinity_ev	-0.862
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	1.8060428461390332
OPENEYE_Name	[(2~{S})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-pentadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=CCCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C52H90O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,31,33,49H,4-6,8-9,11-15,17-18,21-22,24,27-30,32,34-48H2,1-3H3
InChI_3D	1S/C52H90O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,31,33,49H,4-6,8-9,11-15,17-18,21-22,24,27-30,32,34-48H2,1-3H3/b10-7-,19-16-,23-20-,26-25-,33-31-/t49-/m0/s1
AuxInfo	1/0/N:14,15,16,20,27,28,7,35,36,5,37,41,18,30,44,3,22,46,1,9,48,17,10,49,2,4,23,19,47,31,6,38,8,45,42,21,43,39,29,40,33,32,34,25,24,26,51,50,52,12,11,13,54,53,55,57,56,58/rA:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s13;s15;s16;s21;s22;s23;s24s29;s25;s26;s27;s28;s30s35;s31;s33;s34;s36;s38s39;s40;s41;s43;s44;s45;s46;s47s48;;;s50s51;d11;d12;d13;s11s50;s12s51;s13s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;/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;20.5,2.5981,0;20,1.7321,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;26.5,2.5981,0;8.634,-12.9019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;21.5,2.5981,0;19,1.7321,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;25.5,2.5981,0;8.634,-11.9019,0;4,3.4641,0;22.5,2.5981,0;18,1.7321,0;5,3.4641,0;14,1.7321,0;8.634,-.9019,0;24.5,2.5981,0;8.634,-10.9019,0;23.5,2.5981,0;17,1.7321,0;15,1.7321,0;8.634,-1.9019,0;8.634,-9.9019,0;16,1.7321,0;8.634,-2.9019,0;8.634,-8.9019,0;8.634,-3.9019,0;8.634,-7.9019,0;8.634,-4.9019,0;8.634,-6.9019,0;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;20.25,3.0311,0;20.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;26.5,2.0981,0;26.5,3.0981,0;27,2.5981,0;8.134,-12.9019,0;9.134,-12.9019,0;8.634,-13.4019,0;-.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;21.5,2.0981,0;21.5,3.0981,0;19,2.2321,0;19,1.2321,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;25.5,3.0981,0;25.5,2.0981,0;9.134,-11.9019,0;8.134,-11.9019,0;4,2.9641,0;4,3.9641,0;22.5,2.0981,0;22.5,3.0981,0;18,2.2321,0;18,1.2321,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;8.134,-.9019,0;9.134,-.9019,0;24.5,3.0981,0;24.5,2.0981,0;9.134,-10.9019,0;8.134,-10.9019,0;23.5,2.0981,0;23.5,3.0981,0;17,2.2321,0;17,1.2321,0;15,1.2321,0;15,2.2321,0;8.134,-1.9019,0;9.134,-1.9019,0;9.134,-9.9019,0;8.134,-9.9019,0;16,2.2321,0;16,1.2321,0;8.134,-2.9019,0;9.134,-2.9019,0;9.134,-8.9019,0;8.134,-8.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-7.9019,0;8.134,-7.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-6.9019,0;8.134,-6.9019,0;8.134,-5.9019,0;9.134,-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	ChEBI185386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185386.sdf