CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184767 (99463)

Formula C₅₈H₁₀₂O₅

MW 879.44

InChIKey YYGWUUBOJGOPHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 165

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 164

Rotat_Bonds 51

Unbranched_Chain 21

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 20.18

logP 18.2886

PSA 61.83

MR 281.731

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.85745

PM7_Total_Energy_ev -9979.90935

PM7_Electronic_Energy_ev -144966.23675

PM7_Dipole_Debye 2.32739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.819

PM7_COSMO_Area_square_ang 918.59

PM7_COSMO_Volue_cubic_ang 1355.65

PM7_Electron_Affinity_ev -0.819

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 10.297

PM7_Global_Hardness_ev 5.1485

PM7_Global_Softness_ev 0.1942313295134505

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -1.287125

PM7_Electrophilicity_ev 1.8203914004078858

OPENEYE_Name [(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)OCCCCCCCCCCCCCCCCCC

InChI 1/C58H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3

InChI_3D 1S/C58H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-,46-43-/t56-/m0/s1

AuxInfo 1/0/N:15,17,16,23,28,27,11,31,30,9,34,33,21,37,36,7,40,39,5,43,42,19,45,44,3,46,1,47,18,2,4,20,48,6,49,41,8,50,38,22,51,35,10,52,32,12,53,29,24,54,26,25,55,57,56,58,14,13,60,59,63,62,61/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s24;s14;s16;s17;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d13;d14;s13s56;s14s57;s55s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;6.5,-.866,0;-4.5,-4.3301,0;-.5,-12.9904,0;23.4545,-7.7679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;6,-1.7321,0;0,-12.1244,0;22.5885,-7.2679,0;5.5,-2.5981,0;.5,-11.2583,0;21.7224,-6.7679,0;5,-3.4641,0;1,-10.3923,0;20.8564,-6.2679,0;4.5,-4.3301,0;1.5,-9.5263,0;19.9904,-5.7679,0;4,-5.1962,0;2,-8.6603,0;19.1244,-5.2679,0;3.5,-6.0622,0;2.5,-7.7942,0;18.2583,-4.7679,0;3,-6.9282,0;17.3923,-4.2679,0;16.5263,-3.7679,0;15.6603,-3.2679,0;14.7942,-2.7679,0;13.9282,-2.2679,0;13.0622,-1.7679,0;12.1962,-1.2679,0;11.3301,-.7679,0;10.4641,-.2679,0;9.5981,.2321,0;8.7321,.7321,0;7.5,2.5981,0;6.5,.866,0;7,1.7321,0;8,5.1962,0;7.5,-.866,0;8,3.4641,0;6,0,0;7.866,1.2321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.067,-13.2404,0;-.933,-12.7404,0;-.75,-13.4234,0;23.7045,-7.3349,0;23.2045,-8.2009,0;23.8875,-8.0179,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;6.433,-1.9821,0;5.567,-1.4821,0;-.433,-11.8744,0;.433,-12.3744,0;22.3385,-7.7009,0;22.8385,-6.8349,0;5.933,-2.8481,0;5.067,-2.3481,0;.067,-11.0083,0;.933,-11.5083,0;21.4724,-7.2009,0;21.9724,-6.3349,0;5.433,-3.7141,0;4.567,-3.2141,0;.567,-10.1423,0;1.433,-10.6423,0;20.6064,-6.7009,0;21.1064,-5.8349,0;4.933,-4.5801,0;4.067,-4.0801,0;1.067,-9.2763,0;1.933,-9.7763,0;19.7404,-6.201,0;20.2404,-5.3349,0;4.433,-5.4462,0;3.567,-4.9462,0;1.567,-8.4103,0;2.433,-8.9103,0;18.8744,-5.701,0;19.3744,-4.8349,0;3.933,-6.3122,0;3.067,-5.8122,0;2.067,-7.5442,0;2.933,-8.0442,0;18.0083,-5.201,0;18.5083,-4.3349,0;3.433,-7.1782,0;2.567,-6.6782,0;17.1423,-4.701,0;17.6423,-3.8349,0;16.2763,-4.201,0;16.7763,-3.3349,0;15.4103,-3.701,0;15.9103,-2.8349,0;14.5442,-3.201,0;15.0442,-2.3349,0;13.6782,-2.701,0;14.1782,-1.8349,0;12.8122,-2.201,0;13.3122,-1.3349,0;11.9462,-1.701,0;12.4462,-.8349,0;11.0801,-1.201,0;11.5801,-.3349,0;10.2141,-.701,0;10.7141,.1651,0;9.3481,-.201,0;9.8481,.6651,0;8.4821,.299,0;8.9821,1.1651,0;7.067,2.8481,0;7.933,2.3481,0;6.933,.616,0;6.067,1.116,0;6.567,1.9821,0;

Duplicates ChEBI184767

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184767.sdf

Formula	C₅₈H₁₀₂O₅
MW	879.44
InChIKey	YYGWUUBOJGOPHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	165
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	164
Rotat_Bonds	51
Unbranched_Chain	21
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	20.18
logP	18.2886
PSA	61.83
MR	281.731
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.85745
PM7_Total_Energy_ev	-9979.90935
PM7_Electronic_Energy_ev	-144966.23675
PM7_Dipole_Debye	2.32739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.819
PM7_COSMO_Area_square_ang	918.59
PM7_COSMO_Volue_cubic_ang	1355.65
PM7_Electron_Affinity_ev	-0.819
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	10.297
PM7_Global_Hardness_ev	5.1485
PM7_Global_Softness_ev	0.1942313295134505
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-1.287125
PM7_Electrophilicity_ev	1.8203914004078858
OPENEYE_Name	[(2~{S})-2-octadecoxy-3-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)OCCCCCCCCCCCCCCCCCC
InChI	1/C58H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3
InChI_3D	1S/C58H102O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,43,46,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-,46-43-/t56-/m0/s1
AuxInfo	1/0/N:15,17,16,23,28,27,11,31,30,9,34,33,21,37,36,7,40,39,5,43,42,19,45,44,3,46,1,47,18,2,4,20,48,6,49,41,8,50,38,22,51,35,10,52,32,12,53,29,24,54,26,25,55,57,56,58,14,13,60,59,63,62,61/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s24;s14;s16;s17;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;s43;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;;;s56s57;d13;d14;s13s56;s14s57;s55s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;6.5,-.866,0;-4.5,-4.3301,0;-.5,-12.9904,0;23.4545,-7.7679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;6,-1.7321,0;0,-12.1244,0;22.5885,-7.2679,0;5.5,-2.5981,0;.5,-11.2583,0;21.7224,-6.7679,0;5,-3.4641,0;1,-10.3923,0;20.8564,-6.2679,0;4.5,-4.3301,0;1.5,-9.5263,0;19.9904,-5.7679,0;4,-5.1962,0;2,-8.6603,0;19.1244,-5.2679,0;3.5,-6.0622,0;2.5,-7.7942,0;18.2583,-4.7679,0;3,-6.9282,0;17.3923,-4.2679,0;16.5263,-3.7679,0;15.6603,-3.2679,0;14.7942,-2.7679,0;13.9282,-2.2679,0;13.0622,-1.7679,0;12.1962,-1.2679,0;11.3301,-.7679,0;10.4641,-.2679,0;9.5981,.2321,0;8.7321,.7321,0;7.5,2.5981,0;6.5,.866,0;7,1.7321,0;8,5.1962,0;7.5,-.866,0;8,3.4641,0;6,0,0;7.866,1.2321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-.067,-13.2404,0;-.933,-12.7404,0;-.75,-13.4234,0;23.7045,-7.3349,0;23.2045,-8.2009,0;23.8875,-8.0179,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;6.433,-1.9821,0;5.567,-1.4821,0;-.433,-11.8744,0;.433,-12.3744,0;22.3385,-7.7009,0;22.8385,-6.8349,0;5.933,-2.8481,0;5.067,-2.3481,0;.067,-11.0083,0;.933,-11.5083,0;21.4724,-7.2009,0;21.9724,-6.3349,0;5.433,-3.7141,0;4.567,-3.2141,0;.567,-10.1423,0;1.433,-10.6423,0;20.6064,-6.7009,0;21.1064,-5.8349,0;4.933,-4.5801,0;4.067,-4.0801,0;1.067,-9.2763,0;1.933,-9.7763,0;19.7404,-6.201,0;20.2404,-5.3349,0;4.433,-5.4462,0;3.567,-4.9462,0;1.567,-8.4103,0;2.433,-8.9103,0;18.8744,-5.701,0;19.3744,-4.8349,0;3.933,-6.3122,0;3.067,-5.8122,0;2.067,-7.5442,0;2.933,-8.0442,0;18.0083,-5.201,0;18.5083,-4.3349,0;3.433,-7.1782,0;2.567,-6.6782,0;17.1423,-4.701,0;17.6423,-3.8349,0;16.2763,-4.201,0;16.7763,-3.3349,0;15.4103,-3.701,0;15.9103,-2.8349,0;14.5442,-3.201,0;15.0442,-2.3349,0;13.6782,-2.701,0;14.1782,-1.8349,0;12.8122,-2.201,0;13.3122,-1.3349,0;11.9462,-1.701,0;12.4462,-.8349,0;11.0801,-1.201,0;11.5801,-.3349,0;10.2141,-.701,0;10.7141,.1651,0;9.3481,-.201,0;9.8481,.6651,0;8.4821,.299,0;8.9821,1.1651,0;7.067,2.8481,0;7.933,2.3481,0;6.933,.616,0;6.067,1.116,0;6.567,1.9821,0;
Duplicates	ChEBI184767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184767.sdf