CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184801 (99496)

Formula C₅₆H₁₀₈O₅

MW 861.47

InChIKey POXDSHRXSFZHQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 169

Number_Heavy_Atoms 61

Number_Rings 0

Number_Bonds 168

Rotat_Bonds 54

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 22.46

logP 18.6284

PSA 61.83

MR 274.487

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.53444

PM7_Total_Energy_ev -9818.77445

PM7_Electronic_Energy_ev -145181.60056

PM7_Dipole_Debye 3.51215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 915.85

PM7_COSMO_Volue_cubic_ang 1325.91

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 10.619

PM7_Global_Hardness_ev 5.3095

PM7_Global_Softness_ev 0.1883416517562859

PM7_Chemical_Potential_ev -4.2875

PM7_Electronigativity_ev 4.2875

PM7_Back_Donation_Energy_ev -1.327375

PM7_Electrophilicity_ev 1.7311099208965062

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)CCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COCCCCCCCCCCCCCCCCCC

InChI 1/C56H108O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-53H2,1-3H3

InChI_3D 1S/C56H108O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-53H2,1-3H3/b27-25-/t54-/m1/s1

AuxInfo 1/0/N:5,7,6,12,14,13,19,21,20,26,28,27,29,34,33,22,38,37,15,41,40,8,43,42,1,44,2,45,9,16,46,23,47,39,30,48,36,35,49,31,32,50,24,25,51,17,18,52,10,11,53,55,54,56,3,4,57,58,61,59,60/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27;s28;s30s32;s31;s33;s34;s36;s37;s38;s39s40;s41;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;;;s54s55;d3;d4;s3s54;s4s56;s53s55;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-16.5,0;-12,20,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-15.5,0;-12,19,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-14.5,0;-12,18,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-13.5,0;-12,17,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-12.5,0;-12,16,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-11.5,0;-12,15,0;-12.866,-8.5,0;-12.866,-10.5,0;-12,14,0;-12.866,-9.5,0;-12,13,0;-12,12,0;-12,11,0;-12,10,0;-12,9,0;-12,8,0;-12,7,0;-12,6,0;-12,5,0;-12,4,0;-12,3,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,-2,0;-11,0,0;-12,2,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-16.5,0;-12.366,-16.5,0;-12.866,-17,0;-12.5,20,0;-11.5,20,0;-12,20.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-15.5,0;-13.366,-15.5,0;-11.5,19,0;-12.5,19,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-14.5,0;-13.366,-14.5,0;-11.5,18,0;-12.5,18,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-13.5,0;-13.366,-13.5,0;-12.5,17,0;-11.5,17,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-12.5,16,0;-11.5,16,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-12.5,15,0;-11.5,15,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-12.5,14,0;-11.5,14,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.5,13,0;-11.5,13,0;-12.5,12,0;-11.5,12,0;-12.5,11,0;-11.5,11,0;-12.5,10,0;-11.5,10,0;-12.5,9,0;-11.5,9,0;-12.5,8,0;-11.5,8,0;-12.5,7,0;-11.5,7,0;-12.5,6,0;-11.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,4,0;-11.5,4,0;-12.5,3,0;-11.5,3,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;

Duplicates ChEBI184801

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184801.sdf

Formula	C₅₆H₁₀₈O₅
MW	861.47
InChIKey	POXDSHRXSFZHQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	169
Number_Heavy_Atoms	61
Number_Rings	0
Number_Bonds	168
Rotat_Bonds	54
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	22.46
logP	18.6284
PSA	61.83
MR	274.487
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.53444
PM7_Total_Energy_ev	-9818.77445
PM7_Electronic_Energy_ev	-145181.60056
PM7_Dipole_Debye	3.51215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	915.85
PM7_COSMO_Volue_cubic_ang	1325.91
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	10.619
PM7_Global_Hardness_ev	5.3095
PM7_Global_Softness_ev	0.1883416517562859
PM7_Chemical_Potential_ev	-4.2875
PM7_Electronigativity_ev	4.2875
PM7_Back_Donation_Energy_ev	-1.327375
PM7_Electrophilicity_ev	1.7311099208965062
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-pentadecanoyloxy-ethyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COCCCCCCCCCCCCCCCCCC
InChI	1/C56H108O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-53H2,1-3H3
InChI_3D	1S/C56H108O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-53H2,1-3H3/b27-25-/t54-/m1/s1
AuxInfo	1/0/N:5,7,6,12,14,13,19,21,20,26,28,27,29,34,33,22,38,37,15,41,40,8,43,42,1,44,2,45,9,16,46,23,47,39,30,48,36,35,49,31,32,50,24,25,51,17,18,52,10,11,53,55,54,56,3,4,57,58,61,59,60/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27;s28;s30s32;s31;s33;s34;s36;s37;s38;s39s40;s41;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;;;s54s55;d3;d4;s3s54;s4s56;s53s55;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-4,6.9282,0;-12.866,-16.5,0;-12,20,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-15.5,0;-12,19,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-14.5,0;-12,18,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-13.5,0;-12,17,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-12.5,0;-12,16,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-11.5,0;-12,15,0;-12.866,-8.5,0;-12.866,-10.5,0;-12,14,0;-12.866,-9.5,0;-12,13,0;-12,12,0;-12,11,0;-12,10,0;-12,9,0;-12,8,0;-12,7,0;-12,6,0;-12,5,0;-12,4,0;-12,3,0;-12,-1,0;-12,1,0;-12,0,0;-13.732,-2,0;-11,-1.7321,0;-12,-2,0;-11,0,0;-12,2,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-16.5,0;-12.366,-16.5,0;-12.866,-17,0;-12.5,20,0;-11.5,20,0;-12,20.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-15.5,0;-13.366,-15.5,0;-11.5,19,0;-12.5,19,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-14.5,0;-13.366,-14.5,0;-11.5,18,0;-12.5,18,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-13.5,0;-13.366,-13.5,0;-12.5,17,0;-11.5,17,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-12.5,0;-13.366,-12.5,0;-12.5,16,0;-11.5,16,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-11.5,0;-13.366,-11.5,0;-12.5,15,0;-11.5,15,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-10.5,0;-13.366,-10.5,0;-12.5,14,0;-11.5,14,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.5,13,0;-11.5,13,0;-12.5,12,0;-11.5,12,0;-12.5,11,0;-11.5,11,0;-12.5,10,0;-11.5,10,0;-12.5,9,0;-11.5,9,0;-12.5,8,0;-11.5,8,0;-12.5,7,0;-11.5,7,0;-12.5,6,0;-11.5,6,0;-12.5,5,0;-11.5,5,0;-12.5,4,0;-11.5,4,0;-12.5,3,0;-11.5,3,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-12.5,0,0;
Duplicates	ChEBI184801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184801.sdf