CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185090 (99757)

Formula C₆₁H₁₀₈O₅

MW 921.52

InChIKey GUCTZNPBRCFYEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 174

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 173

Rotat_Bonds 54

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 21.25

logP 19.4589

PSA 61.83

MR 296.152

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.44112

PM7_Total_Energy_ev -10429.77287

PM7_Electronic_Energy_ev -176901.59775

PM7_Dipole_Debye 2.31056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 823.52

PM7_COSMO_Volue_cubic_ang 1469.34

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 10.325

PM7_Global_Hardness_ev 5.1625

PM7_Global_Softness_ev 0.1937046004842615

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.290625

PM7_Electrophilicity_ev 1.7920486440677965

OPENEYE_Name [(1~{R})-1-[[(~{Z})-octadec-11-enoyl]oxymethyl]-2-octadecoxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC

InChI 1/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,21,24-25,28,31-32,37,40,46,49,59H,4-15,17-18,20,22-23,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3

InChI_3D 1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,21,24-25,28,31-32,37,40,46,49,59H,4-15,17-18,20,22-23,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,24-21-,28-25-,32-31-,40-37-,49-46-/t59-/m1/s1

AuxInfo 1/0/N:15,17,16,28,30,29,35,37,36,31,41,38,23,44,32,10,46,24,8,47,11,21,48,12,6,49,25,4,50,19,2,1,33,18,51,39,3,52,42,5,53,45,20,54,43,7,55,40,9,56,34,22,57,26,27,58,60,59,61,13,14,62,63,66,64,65/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14s22;s15;s16;s17;s23;s24;s25;s26;s28s31;s29;s30;s32s36;s33;s34;s37;s39;s40;s41;s42s43;s44;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d13;d14;s13s59;s14s61;s58s60;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;s58;s59;s59;s60;s60;s61;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;6.5,15.5981,0;7.366,15.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;6.5,21.5981,0;6.5,-17.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;6.5,16.5981,0;7.366,14.0981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;6.5,20.5981,0;6.5,-16.4019,0;3,-6.9282,0;6.5,17.5981,0;7.366,13.0981,0;7.366,7.0981,0;3.5,-7.7942,0;6.5,19.5981,0;6.5,-15.4019,0;6.5,18.5981,0;7.366,12.0981,0;7.366,8.0981,0;6.5,-14.4019,0;7.366,11.0981,0;7.366,9.0981,0;6.5,-13.4019,0;7.366,10.0981,0;6.5,-12.4019,0;6.5,-11.4019,0;6.5,-10.4019,0;6.5,-9.4019,0;6.5,-8.4019,0;6.5,-7.4019,0;6.5,-6.4019,0;6.5,-5.4019,0;6.5,-4.4019,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,-1.4019,0;6.5,-.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;6.067,15.3481,0;7.799,15.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7,21.5981,0;6,21.5981,0;6.5,22.0981,0;7,-17.4019,0;6,-17.4019,0;6.5,-17.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7,16.5981,0;6,16.5981,0;6.866,14.0981,0;7.866,14.0981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;6,20.5981,0;7,20.5981,0;6,-16.4019,0;7,-16.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;7,17.5981,0;6,17.5981,0;6.866,13.0981,0;7.866,13.0981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;6,19.5981,0;7,19.5981,0;6,-15.4019,0;7,-15.4019,0;7,18.5981,0;6,18.5981,0;6.866,12.0981,0;7.866,12.0981,0;7.866,8.0981,0;6.866,8.0981,0;6,-14.4019,0;7,-14.4019,0;6.866,11.0981,0;7.866,11.0981,0;7.866,9.0981,0;6.866,9.0981,0;6,-13.4019,0;7,-13.4019,0;6.866,10.0981,0;7.866,10.0981,0;6,-12.4019,0;7,-12.4019,0;6,-11.4019,0;7,-11.4019,0;7,-10.4019,0;6,-10.4019,0;7,-9.4019,0;6,-9.4019,0;7,-8.4019,0;6,-8.4019,0;7,-7.4019,0;6,-7.4019,0;7,-6.4019,0;6,-6.4019,0;7,-5.4019,0;6,-5.4019,0;7,-4.4019,0;6,-4.4019,0;7,-3.4019,0;6,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,-1.4019,0;6,-1.4019,0;7,-.4019,0;6,-.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;

Duplicates ChEBI185090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185090.sdf

Formula	C₆₁H₁₀₈O₅
MW	921.52
InChIKey	GUCTZNPBRCFYEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	174
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	173
Rotat_Bonds	54
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	21.25
logP	19.4589
PSA	61.83
MR	296.152
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.44112
PM7_Total_Energy_ev	-10429.77287
PM7_Electronic_Energy_ev	-176901.59775
PM7_Dipole_Debye	2.31056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	823.52
PM7_COSMO_Volue_cubic_ang	1469.34
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	10.325
PM7_Global_Hardness_ev	5.1625
PM7_Global_Softness_ev	0.1937046004842615
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.290625
PM7_Electrophilicity_ev	1.7920486440677965
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-octadec-11-enoyl]oxymethyl]-2-octadecoxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCC/C=CCCCCCC
InChI	1/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,21,24-25,28,31-32,37,40,46,49,59H,4-15,17-18,20,22-23,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3
InChI_3D	1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,21,24-25,28,31-32,37,40,46,49,59H,4-15,17-18,20,22-23,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,24-21-,28-25-,32-31-,40-37-,49-46-/t59-/m1/s1
AuxInfo	1/0/N:15,17,16,28,30,29,35,37,36,31,41,38,23,44,32,10,46,24,8,47,11,21,48,12,6,49,25,4,50,19,2,1,33,18,51,39,3,52,42,5,53,45,20,54,43,7,55,40,9,56,34,22,57,26,27,58,60,59,61,13,14,62,63,66,64,65/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s14s22;s15;s16;s17;s23;s24;s25;s26;s28s31;s29;s30;s32s36;s33;s34;s37;s39;s40;s41;s42s43;s44;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;;;s59s60;d13;d14;s13s59;s14s61;s58s60;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;s58;s59;s59;s60;s60;s61;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;6.5,15.5981,0;7.366,15.0981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;6.5,21.5981,0;6.5,-17.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;6.5,16.5981,0;7.366,14.0981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;6.5,20.5981,0;6.5,-16.4019,0;3,-6.9282,0;6.5,17.5981,0;7.366,13.0981,0;7.366,7.0981,0;3.5,-7.7942,0;6.5,19.5981,0;6.5,-15.4019,0;6.5,18.5981,0;7.366,12.0981,0;7.366,8.0981,0;6.5,-14.4019,0;7.366,11.0981,0;7.366,9.0981,0;6.5,-13.4019,0;7.366,10.0981,0;6.5,-12.4019,0;6.5,-11.4019,0;6.5,-10.4019,0;6.5,-9.4019,0;6.5,-8.4019,0;6.5,-7.4019,0;6.5,-6.4019,0;6.5,-5.4019,0;6.5,-4.4019,0;6.5,-3.4019,0;6.5,-2.4019,0;6.5,-1.4019,0;6.5,-.4019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;6.067,15.3481,0;7.799,15.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7,21.5981,0;6,21.5981,0;6.5,22.0981,0;7,-17.4019,0;6,-17.4019,0;6.5,-17.9019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,2.9641,0;3,3.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7,16.5981,0;6,16.5981,0;6.866,14.0981,0;7.866,14.0981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;6,20.5981,0;7,20.5981,0;6,-16.4019,0;7,-16.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;7,17.5981,0;6,17.5981,0;6.866,13.0981,0;7.866,13.0981,0;7.866,7.0981,0;6.866,7.0981,0;3.933,-7.5442,0;3.067,-8.0442,0;6,19.5981,0;7,19.5981,0;6,-15.4019,0;7,-15.4019,0;7,18.5981,0;6,18.5981,0;6.866,12.0981,0;7.866,12.0981,0;7.866,8.0981,0;6.866,8.0981,0;6,-14.4019,0;7,-14.4019,0;6.866,11.0981,0;7.866,11.0981,0;7.866,9.0981,0;6.866,9.0981,0;6,-13.4019,0;7,-13.4019,0;6.866,10.0981,0;7.866,10.0981,0;6,-12.4019,0;7,-12.4019,0;6,-11.4019,0;7,-11.4019,0;7,-10.4019,0;6,-10.4019,0;7,-9.4019,0;6,-9.4019,0;7,-8.4019,0;6,-8.4019,0;7,-7.4019,0;6,-7.4019,0;7,-6.4019,0;6,-6.4019,0;7,-5.4019,0;6,-5.4019,0;7,-4.4019,0;6,-4.4019,0;7,-3.4019,0;6,-3.4019,0;7,-2.4019,0;6,-2.4019,0;7,-1.4019,0;6,-1.4019,0;7,-.4019,0;6,-.4019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
Duplicates	ChEBI185090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185090.sdf