CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185159 (99818)

Formula C₆₀H₉₈O₆

MW 915.43

InChIKey XLWNKUCORWYZHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 164

Number_Heavy_Atoms 66

Number_Rings 0

Number_Bonds 163

Rotat_Bonds 50

Unbranched_Chain 21

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 18.22

logP 17.9234

PSA 78.9

MR 290.123

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.74793

PM7_Total_Energy_ev -10465.19616

PM7_Electronic_Energy_ev -164343.10708

PM7_Dipole_Debye 3.39975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.762

PM7_COSMO_Area_square_ang 847.01

PM7_COSMO_Volue_cubic_ang 1468.66

PM7_Electron_Affinity_ev -0.762

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -4.359

PM7_Electronigativity_ev 4.359

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 1.8551924428822495

OPENEYE_Name [(1~{S})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-pentadecanoyloxy-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)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI 1/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32-33,35-36,39,41,44-45,48,57H,4-15,18,21-24,29,31,34,37-38,40,42-43,46-47,49-56H2,1-3H3

InChI_3D 1S/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32-33,35-36,39,41,44-45,48,57H,4-15,18,21-24,29,31,34,37-38,40,42-43,46-47,49-56H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,44-41-,48-45-/t57-/m0/s1

AuxInfo 1/0/N:22,23,24,39,40,41,46,47,48,43,44,50,34,35,52,17,18,54,13,14,56,30,31,57,8,10,4,6,26,2,27,1,5,25,9,3,55,29,7,53,12,28,51,16,11,49,33,15,45,42,32,37,36,38,59,58,60,20,19,21,62,61,63,65,64,66/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;;s1s3;s2s4;s5s6;s7s11;s9s12;s8s13;s10s14;s15;s16;s17;s18;s19;s20;s21s32;s22;s23;s24;s33s36;s34;s35;s37;s39s43;s40s44;s41;s45;s48;s49;s50;s51;s52;s53;s54;s55s56;;;s58s59;d19;d20;d21;s19s58;s20s59;s21s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;5.634,12.0981,0;5.634,14.0981,0;-.5,2.5981,0;0,-3.4641,0;6.5,11.5981,0;6.5,14.5981,0;1.5,2.5981,0;6.5,9.5981,0;1,-5.1962,0;6.5,16.5981,0;2,3.4641,0;7.366,9.0981,0;.5,-6.0622,0;7.366,17.0981,0;7.366,5.0981,0;5.634,.0981,0;5,3.4641,0;-4.5,-6.0622,0;7.366,22.0981,0;5.634,-13.9019,0;-.5,.866,0;0,-1.7321,0;5.634,13.0981,0;.5,2.5981,0;6.5,10.5981,0;.5,-4.3301,0;6.5,15.5981,0;3,3.4641,0;7.366,8.0981,0;-.5,-6.0622,0;7.366,18.0981,0;7.366,6.0981,0;5.634,-.9019,0;4,3.4641,0;-3.5,-6.0622,0;7.366,21.0981,0;5.634,-12.9019,0;7.366,7.0981,0;-1.5,-6.0622,0;7.366,19.0981,0;5.634,-1.9019,0;-2.5,-6.0622,0;7.366,20.0981,0;5.634,-11.9019,0;5.634,-2.9019,0;5.634,-10.9019,0;5.634,-3.9019,0;5.634,-9.9019,0;5.634,-4.9019,0;5.634,-8.9019,0;5.634,-5.9019,0;5.634,-7.9019,0;5.634,-6.9019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;4.768,.5981,0;5.5,4.3301,0;6.5,4.5981,0;6.5,.5981,0;5.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;5.201,11.8481,0;5.201,14.3481,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,11.8481,0;6.933,14.3481,0;1.75,2.1651,0;6.067,9.3481,0;1.5,-5.1962,0;6.067,16.8481,0;1.75,3.8971,0;7.799,9.3481,0;.75,-6.4952,0;7.799,16.8481,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;6.866,22.0981,0;7.866,22.0981,0;7.366,22.5981,0;5.134,-13.9019,0;6.134,-13.9019,0;5.634,-14.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.134,13.0981,0;6.134,13.0981,0;.5,2.0981,0;.5,3.0981,0;6,10.5981,0;7,10.5981,0;.933,-4.0801,0;.067,-4.5801,0;6,15.5981,0;7,15.5981,0;3,2.9641,0;3,3.9641,0;6.866,8.0981,0;7.866,8.0981,0;-.5,-5.5622,0;-.5,-6.5622,0;6.866,18.0981,0;7.866,18.0981,0;7.866,6.0981,0;6.866,6.0981,0;5.134,-.9019,0;6.134,-.9019,0;4,3.9641,0;4,2.9641,0;-3.5,-6.5622,0;-3.5,-5.5622,0;7.866,21.0981,0;6.866,21.0981,0;6.134,-12.9019,0;5.134,-12.9019,0;6.866,7.0981,0;7.866,7.0981,0;-1.5,-5.5622,0;-1.5,-6.5622,0;6.866,19.0981,0;7.866,19.0981,0;5.134,-1.9019,0;6.134,-1.9019,0;-2.5,-6.5622,0;-2.5,-5.5622,0;7.866,20.0981,0;6.866,20.0981,0;6.134,-11.9019,0;5.134,-11.9019,0;5.134,-2.9019,0;6.134,-2.9019,0;6.134,-10.9019,0;5.134,-10.9019,0;5.134,-3.9019,0;6.134,-3.9019,0;6.134,-9.9019,0;5.134,-9.9019,0;5.134,-4.9019,0;6.134,-4.9019,0;6.134,-8.9019,0;5.134,-8.9019,0;5.134,-5.9019,0;6.134,-5.9019,0;6.134,-7.9019,0;5.134,-7.9019,0;5.134,-6.9019,0;6.134,-6.9019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;

Duplicates ChEBI185159

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185159.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185159.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185159.sdf

Formula	C₆₀H₉₈O₆
MW	915.43
InChIKey	XLWNKUCORWYZHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	164
Number_Heavy_Atoms	66
Number_Rings	0
Number_Bonds	163
Rotat_Bonds	50
Unbranched_Chain	21
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	18.22
logP	17.9234
PSA	78.9
MR	290.123
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.74793
PM7_Total_Energy_ev	-10465.19616
PM7_Electronic_Energy_ev	-164343.10708
PM7_Dipole_Debye	3.39975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.762
PM7_COSMO_Area_square_ang	847.01
PM7_COSMO_Volue_cubic_ang	1468.66
PM7_Electron_Affinity_ev	-0.762
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-4.359
PM7_Electronigativity_ev	4.359
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	1.8551924428822495
OPENEYE_Name	[(1~{S})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-pentadecanoyloxy-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)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI	1/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32-33,35-36,39,41,44-45,48,57H,4-15,18,21-24,29,31,34,37-38,40,42-43,46-47,49-56H2,1-3H3
InChI_3D	1S/C60H98O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30,32-33,35-36,39,41,44-45,48,57H,4-15,18,21-24,29,31,34,37-38,40,42-43,46-47,49-56H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,32-30-,35-33-,39-36-,44-41-,48-45-/t57-/m0/s1
AuxInfo	1/0/N:22,23,24,39,40,41,46,47,48,43,44,50,34,35,52,17,18,54,13,14,56,30,31,57,8,10,4,6,26,2,27,1,5,25,9,3,55,29,7,53,12,28,51,16,11,49,33,15,45,42,32,37,36,38,59,58,60,20,19,21,62,61,63,65,64,66/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;;;s1s3;s2s4;s5s6;s7s11;s9s12;s8s13;s10s14;s15;s16;s17;s18;s19;s20;s21s32;s22;s23;s24;s33s36;s34;s35;s37;s39s43;s40s44;s41;s45;s48;s49;s50;s51;s52;s53;s54;s55s56;;;s58s59;d19;d20;d21;s19s58;s20s59;s21s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;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;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;5.634,12.0981,0;5.634,14.0981,0;-.5,2.5981,0;0,-3.4641,0;6.5,11.5981,0;6.5,14.5981,0;1.5,2.5981,0;6.5,9.5981,0;1,-5.1962,0;6.5,16.5981,0;2,3.4641,0;7.366,9.0981,0;.5,-6.0622,0;7.366,17.0981,0;7.366,5.0981,0;5.634,.0981,0;5,3.4641,0;-4.5,-6.0622,0;7.366,22.0981,0;5.634,-13.9019,0;-.5,.866,0;0,-1.7321,0;5.634,13.0981,0;.5,2.5981,0;6.5,10.5981,0;.5,-4.3301,0;6.5,15.5981,0;3,3.4641,0;7.366,8.0981,0;-.5,-6.0622,0;7.366,18.0981,0;7.366,6.0981,0;5.634,-.9019,0;4,3.4641,0;-3.5,-6.0622,0;7.366,21.0981,0;5.634,-12.9019,0;7.366,7.0981,0;-1.5,-6.0622,0;7.366,19.0981,0;5.634,-1.9019,0;-2.5,-6.0622,0;7.366,20.0981,0;5.634,-11.9019,0;5.634,-2.9019,0;5.634,-10.9019,0;5.634,-3.9019,0;5.634,-9.9019,0;5.634,-4.9019,0;5.634,-8.9019,0;5.634,-5.9019,0;5.634,-7.9019,0;5.634,-6.9019,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;4.768,.5981,0;5.5,4.3301,0;6.5,4.5981,0;6.5,.5981,0;5.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;5.201,11.8481,0;5.201,14.3481,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,11.8481,0;6.933,14.3481,0;1.75,2.1651,0;6.067,9.3481,0;1.5,-5.1962,0;6.067,16.8481,0;1.75,3.8971,0;7.799,9.3481,0;.75,-6.4952,0;7.799,16.8481,0;-4.5,-5.5622,0;-4.5,-6.5622,0;-5,-6.0622,0;6.866,22.0981,0;7.866,22.0981,0;7.366,22.5981,0;5.134,-13.9019,0;6.134,-13.9019,0;5.634,-14.4019,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;5.134,13.0981,0;6.134,13.0981,0;.5,2.0981,0;.5,3.0981,0;6,10.5981,0;7,10.5981,0;.933,-4.0801,0;.067,-4.5801,0;6,15.5981,0;7,15.5981,0;3,2.9641,0;3,3.9641,0;6.866,8.0981,0;7.866,8.0981,0;-.5,-5.5622,0;-.5,-6.5622,0;6.866,18.0981,0;7.866,18.0981,0;7.866,6.0981,0;6.866,6.0981,0;5.134,-.9019,0;6.134,-.9019,0;4,3.9641,0;4,2.9641,0;-3.5,-6.5622,0;-3.5,-5.5622,0;7.866,21.0981,0;6.866,21.0981,0;6.134,-12.9019,0;5.134,-12.9019,0;6.866,7.0981,0;7.866,7.0981,0;-1.5,-5.5622,0;-1.5,-6.5622,0;6.866,19.0981,0;7.866,19.0981,0;5.134,-1.9019,0;6.134,-1.9019,0;-2.5,-6.5622,0;-2.5,-5.5622,0;7.866,20.0981,0;6.866,20.0981,0;6.134,-11.9019,0;5.134,-11.9019,0;5.134,-2.9019,0;6.134,-2.9019,0;6.134,-10.9019,0;5.134,-10.9019,0;5.134,-3.9019,0;6.134,-3.9019,0;6.134,-9.9019,0;5.134,-9.9019,0;5.134,-4.9019,0;6.134,-4.9019,0;6.134,-8.9019,0;5.134,-8.9019,0;5.134,-5.9019,0;6.134,-5.9019,0;6.134,-7.9019,0;5.134,-7.9019,0;5.134,-6.9019,0;6.134,-6.9019,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;
Duplicates	ChEBI185159
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185159.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185159.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185159.sdf