CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184825 (99516)

Formula C₆₁H₁₀₂O₆

MW 931.47

InChIKey MOQQWLHKDKFXSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 169

Number_Heavy_Atoms 67

Number_Rings 0

Number_Bonds 168

Rotat_Bonds 52

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 18.96

logP 18.5375

PSA 78.9

MR 295.404

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.86614

PM7_Total_Energy_ev -10643.00374

PM7_Electronic_Energy_ev -171745.58046

PM7_Dipole_Debye 2.86622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 873.78

PM7_COSMO_Volue_cubic_ang 1466.98

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 10.223

PM7_Global_Hardness_ev 5.1115

PM7_Global_Softness_ev 0.19563728846718184

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -1.277875

PM7_Electrophilicity_ev 1.7814297417587792

OPENEYE_Name [(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCCCCC

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

InChI 1/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,32,34,37,43,46,58H,4-8,10-11,13-16,19,22-24,30-31,33,35-36,38-42,44-45,47-57H2,1-3H3

InChI_3D 1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,32,34,37,43,46,58H,4-8,10-11,13-16,19,22-24,30-31,33,35-36,38-42,44-45,47-57H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,32-27-,37-34-,46-43-/t58-/m1/s1

AuxInfo 1/0/N:22,21,20,38,37,28,47,46,11,53,40,7,55,30,24,49,13,5,42,9,6,32,26,27,15,4,10,16,2,33,23,14,43,1,31,50,3,41,56,25,48,58,8,54,57,12,51,52,29,44,45,39,34,35,36,59,60,61,17,18,19,62,63,64,65,66,67/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;w15;;;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s29s36;s30;s31;s32;s33;s34;s35;s37s40;s38;s41;s42;s43;s44;s45;s47;s48s51;s49s53;s50;s52;s56s57;;;s59s60;d17;d18;d19;s17s59;s18s60;s19s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-7.634,-14.366,0;-8.5,-13.866,0;-7.634,-16.366,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,-11.866,0;-6.7679,-16.866,0;-3,-1.7321,0;2,3.4641,0;-9.366,-11.366,0;-8.5,12.134,0;-7.634,11.634,0;-9.366,-3.366,0;-7.634,1.634,0;-7,-1.7321,0;-6.7679,-18.866,0;7,3.4641,0;-8.5,20.134,0;-.5,.866,0;-7.634,-15.366,0;-1.5,-.866,0;.5,2.5981,0;-8.5,-12.866,0;-6.7679,-17.866,0;-4,-1.7321,0;3,3.4641,0;-9.366,-10.366,0;-8.5,13.134,0;-7.634,10.634,0;-9.366,-4.366,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-8.5,19.134,0;-5,-1.7321,0;4,3.4641,0;-9.366,-9.366,0;-8.5,14.134,0;-7.634,9.634,0;-9.366,-5.366,0;-7.634,3.634,0;5,3.4641,0;-8.5,18.134,0;-9.366,-8.366,0;-8.5,15.134,0;-7.634,8.634,0;-9.366,-6.366,0;-7.634,4.634,0;-8.5,17.134,0;-9.366,-7.366,0;-8.5,16.134,0;-7.634,7.634,0;-7.634,5.634,0;-7.634,6.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-10.2321,-2.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-7.201,-14.116,0;-8.933,-14.116,0;-8.067,-16.616,0;-2.75,-.433,0;1.75,2.1651,0;-8.067,-11.616,0;-6.3349,-16.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.799,-11.616,0;-8.933,11.884,0;-7.201,11.884,0;-7.2679,-18.866,0;-6.2679,-18.866,0;-6.7679,-19.366,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,20.134,0;-9,20.134,0;-8.5,20.634,0;-.933,.616,0;-.067,1.116,0;-8.134,-15.366,0;-7.134,-15.366,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-8,-12.866,0;-9,-12.866,0;-7.2679,-17.866,0;-6.2679,-17.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.866,-10.366,0;-9.866,-10.366,0;-8,13.134,0;-9,13.134,0;-8.134,10.634,0;-7.134,10.634,0;-9.866,-4.366,0;-8.866,-4.366,0;-7.134,2.634,0;-8.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9,19.134,0;-8,19.134,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.866,-9.366,0;-9.866,-9.366,0;-8,14.134,0;-9,14.134,0;-8.134,9.634,0;-7.134,9.634,0;-9.866,-5.366,0;-8.866,-5.366,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-9,18.134,0;-8,18.134,0;-8.866,-8.366,0;-9.866,-8.366,0;-8,15.134,0;-9,15.134,0;-8.134,8.634,0;-7.134,8.634,0;-9.866,-6.366,0;-8.866,-6.366,0;-7.134,4.634,0;-8.134,4.634,0;-9,17.134,0;-8,17.134,0;-8.866,-7.366,0;-9.866,-7.366,0;-8,16.134,0;-9,16.134,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,5.634,0;-8.134,5.634,0;-8.134,6.634,0;-7.134,6.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;

Duplicates ChEBI184825

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184825.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184825.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184825.sdf

Formula	C₆₁H₁₀₂O₆
MW	931.47
InChIKey	MOQQWLHKDKFXSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	169
Number_Heavy_Atoms	67
Number_Rings	0
Number_Bonds	168
Rotat_Bonds	52
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	18.96
logP	18.5375
PSA	78.9
MR	295.404
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.86614
PM7_Total_Energy_ev	-10643.00374
PM7_Electronic_Energy_ev	-171745.58046
PM7_Dipole_Debye	2.86622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	873.78
PM7_COSMO_Volue_cubic_ang	1466.98
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	10.223
PM7_Global_Hardness_ev	5.1115
PM7_Global_Softness_ev	0.19563728846718184
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-1.277875
PM7_Electrophilicity_ev	1.7814297417587792
OPENEYE_Name	[(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,32,34,37,43,46,58H,4-8,10-11,13-16,19,22-24,30-31,33,35-36,38-42,44-45,47-57H2,1-3H3
InChI_3D	1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,32,34,37,43,46,58H,4-8,10-11,13-16,19,22-24,30-31,33,35-36,38-42,44-45,47-57H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,32-27-,37-34-,46-43-/t58-/m1/s1
AuxInfo	1/0/N:22,21,20,38,37,28,47,46,11,53,40,7,55,30,24,49,13,5,42,9,6,32,26,27,15,4,10,16,2,33,23,14,43,1,31,50,3,41,56,25,48,58,8,54,57,12,51,52,29,44,45,39,34,35,36,59,60,61,17,18,19,62,63,64,65,66,67/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;w15;;;;;;;s1s2;s5s7;s3s8;s4s9;s6s10;s11s20;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s29s36;s30;s31;s32;s33;s34;s35;s37s40;s38;s41;s42;s43;s44;s45;s47;s48s51;s49s53;s50;s52;s56s57;;;s59s60;d17;d18;d19;s17s59;s18s60;s19s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-7.634,-14.366,0;-8.5,-13.866,0;-7.634,-16.366,0;-2.5,-.866,0;1.5,2.5981,0;-8.5,-11.866,0;-6.7679,-16.866,0;-3,-1.7321,0;2,3.4641,0;-9.366,-11.366,0;-8.5,12.134,0;-7.634,11.634,0;-9.366,-3.366,0;-7.634,1.634,0;-7,-1.7321,0;-6.7679,-18.866,0;7,3.4641,0;-8.5,20.134,0;-.5,.866,0;-7.634,-15.366,0;-1.5,-.866,0;.5,2.5981,0;-8.5,-12.866,0;-6.7679,-17.866,0;-4,-1.7321,0;3,3.4641,0;-9.366,-10.366,0;-8.5,13.134,0;-7.634,10.634,0;-9.366,-4.366,0;-7.634,2.634,0;-6,-1.7321,0;6,3.4641,0;-8.5,19.134,0;-5,-1.7321,0;4,3.4641,0;-9.366,-9.366,0;-8.5,14.134,0;-7.634,9.634,0;-9.366,-5.366,0;-7.634,3.634,0;5,3.4641,0;-8.5,18.134,0;-9.366,-8.366,0;-8.5,15.134,0;-7.634,8.634,0;-9.366,-6.366,0;-7.634,4.634,0;-8.5,17.134,0;-9.366,-7.366,0;-8.5,16.134,0;-7.634,7.634,0;-7.634,5.634,0;-7.634,6.634,0;-8.5,-1.866,0;-8.5,.134,0;-8.5,-.866,0;-10.2321,-2.866,0;-6.7679,1.134,0;-7.5,-2.5981,0;-8.5,-2.866,0;-8.5,1.134,0;-7.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-7.201,-14.116,0;-8.933,-14.116,0;-8.067,-16.616,0;-2.75,-.433,0;1.75,2.1651,0;-8.067,-11.616,0;-6.3349,-16.616,0;-2.75,-2.1651,0;1.75,3.8971,0;-9.799,-11.616,0;-8.933,11.884,0;-7.201,11.884,0;-7.2679,-18.866,0;-6.2679,-18.866,0;-6.7679,-19.366,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,20.134,0;-9,20.134,0;-8.5,20.634,0;-.933,.616,0;-.067,1.116,0;-8.134,-15.366,0;-7.134,-15.366,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-8,-12.866,0;-9,-12.866,0;-7.2679,-17.866,0;-6.2679,-17.866,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-8.866,-10.366,0;-9.866,-10.366,0;-8,13.134,0;-9,13.134,0;-8.134,10.634,0;-7.134,10.634,0;-9.866,-4.366,0;-8.866,-4.366,0;-7.134,2.634,0;-8.134,2.634,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9,19.134,0;-8,19.134,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.866,-9.366,0;-9.866,-9.366,0;-8,14.134,0;-9,14.134,0;-8.134,9.634,0;-7.134,9.634,0;-9.866,-5.366,0;-8.866,-5.366,0;-7.134,3.634,0;-8.134,3.634,0;5,3.9641,0;5,2.9641,0;-9,18.134,0;-8,18.134,0;-8.866,-8.366,0;-9.866,-8.366,0;-8,15.134,0;-9,15.134,0;-8.134,8.634,0;-7.134,8.634,0;-9.866,-6.366,0;-8.866,-6.366,0;-7.134,4.634,0;-8.134,4.634,0;-9,17.134,0;-8,17.134,0;-8.866,-7.366,0;-9.866,-7.366,0;-8,16.134,0;-9,16.134,0;-8.134,7.634,0;-7.134,7.634,0;-7.134,5.634,0;-8.134,5.634,0;-8.134,6.634,0;-7.134,6.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-9,-.866,0;
Duplicates	ChEBI184825
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184825.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184825.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184825.sdf