CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186368 (100906)

Formula C₅₉H₈₈O₆

MW 893.34

InChIKey WQKMYDTWATUDSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 153

Number_Heavy_Atoms 65

Number_Rings 0

Number_Bonds 152

Rotat_Bonds 45

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 14.7

logP 16.6373

PSA 78.9

MR 283.42

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.88355

PM7_Total_Energy_ev -10204.29074

PM7_Electronic_Energy_ev -152617.63791

PM7_Dipole_Debye 3.05749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 859.34

PM7_COSMO_Volue_cubic_ang 1353.86

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 10.164

PM7_Global_Hardness_ev 5.082

PM7_Global_Softness_ev 0.19677292404565133

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.2705

PM7_Electrophilicity_ev 1.8454900629673356

OPENEYE_Name [(2~{R})-2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C59H88O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3

InChI_3D 1S/C59H88O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m1/s1

AuxInfo 1/0/N:30,31,32,43,44,45,21,22,23,15,16,17,37,38,39,9,10,11,3,4,5,33,35,36,1,7,8,2,34,13,14,6,41,12,42,19,40,20,25,18,26,47,24,48,53,46,54,55,52,56,50,49,51,58,57,59,28,27,29,61,60,62,64,63,65/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;w3;w4;w5;w6;w7;w8;;;;;;;w15;w16;w17;w18;w19;w20;;;;;;;s1s3;s2s6;s4s7;s5s8;s9s15;s10s16;s11s17;s12s18;s13s19;s14s20;s21s30;s22s31;s23s32;s24;s25;s26;s27;s28;s29;s46s49;s47;s48;s50s53;s51s54;;;s57s58;d27;d28;d29;s27s57;s28s58;s29s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;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;/rC:;-.5,-.866,0;-1,1.7321,0;-24.5,-2.5981,0;-12.866,9.7679,0;-2.5,-.866,0;-22.5,-2.5981,0;-12.866,7.7679,0;-.5,2.5981,0;-25,-3.4641,0;-13.732,10.2679,0;-3,-1.7321,0;-22,-1.7321,0;-12,7.2679,0;-1.5,4.3301,0;-27,-3.4641,0;-13.732,12.2679,0;-5,-1.7321,0;-20,-1.7321,0;-12,5.2679,0;-1,5.1962,0;-27.5,-4.3301,0;-14.5981,12.7679,0;-5.5,-2.5981,0;-19.5,-.866,0;-11.134,4.7679,0;-9.5,-2.5981,0;-14.5,-.866,0;-11.134,-.2321,0;-2,6.9282,0;-29.5,-4.3301,0;-14.5981,14.7679,0;-.5,.866,0;-1.5,-.866,0;-23.5,-2.5981,0;-12.866,8.7679,0;-1,3.4641,0;-26,-3.4641,0;-13.732,11.2679,0;-4,-1.7321,0;-21,-1.7321,0;-12,6.2679,0;-1.5,6.0622,0;-28.5,-4.3301,0;-14.5981,13.7679,0;-6.5,-2.5981,0;-18.5,-.866,0;-11.134,3.7679,0;-8.5,-2.5981,0;-15.5,-.866,0;-11.134,.7679,0;-7.5,-2.5981,0;-17.5,-.866,0;-11.134,2.7679,0;-16.5,-.866,0;-11.134,1.7679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-14,0,0;-10.268,-.7321,0;-10,-1.7321,0;-14,-1.7321,0;-12,-.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-24.75,-2.1651,0;-12.433,10.0179,0;-2.75,-.433,0;-22.25,-3.0311,0;-13.299,7.5179,0;0,2.5981,0;-24.75,-3.8971,0;-14.1651,10.0179,0;-2.75,-2.1651,0;-22.25,-1.299,0;-11.567,7.5179,0;-2,4.3301,0;-27.25,-3.0311,0;-13.299,12.5179,0;-5.25,-1.299,0;-19.75,-2.1651,0;-12.433,5.0179,0;-.5,5.1962,0;-27.25,-4.7631,0;-15.0311,12.5179,0;-5.25,-3.0311,0;-19.75,-.433,0;-10.701,5.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-29.5,-3.8301,0;-29.5,-4.8301,0;-30,-4.3301,0;-14.0981,14.7679,0;-15.0981,14.7679,0;-14.5981,15.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-13.366,8.7679,0;-12.366,8.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-26,-2.9641,0;-26,-3.9641,0;-13.232,11.2679,0;-14.232,11.2679,0;-4,-1.2321,0;-4,-2.2321,0;-21,-2.2321,0;-21,-1.2321,0;-12.5,6.2679,0;-11.5,6.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-28.5,-3.8301,0;-28.5,-4.8301,0;-14.0981,13.7679,0;-15.0981,13.7679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-18.5,-1.366,0;-18.5,-.366,0;-11.634,3.7679,0;-10.634,3.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-10.634,.7679,0;-11.634,.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-17.5,-1.366,0;-17.5,-.366,0;-11.634,2.7679,0;-10.634,2.7679,0;-16.5,-.366,0;-16.5,-1.366,0;-10.634,1.7679,0;-11.634,1.7679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;

Duplicates ChEBI186368

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186368.sdf

Formula	C₅₉H₈₈O₆
MW	893.34
InChIKey	WQKMYDTWATUDSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	153
Number_Heavy_Atoms	65
Number_Rings	0
Number_Bonds	152
Rotat_Bonds	45
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	14.7
logP	16.6373
PSA	78.9
MR	283.42
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.88355
PM7_Total_Energy_ev	-10204.29074
PM7_Electronic_Energy_ev	-152617.63791
PM7_Dipole_Debye	3.05749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	859.34
PM7_COSMO_Volue_cubic_ang	1353.86
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	10.164
PM7_Global_Hardness_ev	5.082
PM7_Global_Softness_ev	0.19677292404565133
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.2705
PM7_Electrophilicity_ev	1.8454900629673356
OPENEYE_Name	[(2~{R})-2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C59H88O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3
InChI_3D	1S/C59H88O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,13-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m1/s1
AuxInfo	1/0/N:30,31,32,43,44,45,21,22,23,15,16,17,37,38,39,9,10,11,3,4,5,33,35,36,1,7,8,2,34,13,14,6,41,12,42,19,40,20,25,18,26,47,24,48,53,46,54,55,52,56,50,49,51,58,57,59,28,27,29,61,60,62,64,63,65/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;w3;w4;w5;w6;w7;w8;;;;;;;w15;w16;w17;w18;w19;w20;;;;;;;s1s3;s2s6;s4s7;s5s8;s9s15;s10s16;s11s17;s12s18;s13s19;s14s20;s21s30;s22s31;s23s32;s24;s25;s26;s27;s28;s29;s46s49;s47;s48;s50s53;s51s54;;;s57s58;d27;d28;d29;s27s57;s28s58;s29s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;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;/rC:;-.5,-.866,0;-1,1.7321,0;-24.5,-2.5981,0;-12.866,9.7679,0;-2.5,-.866,0;-22.5,-2.5981,0;-12.866,7.7679,0;-.5,2.5981,0;-25,-3.4641,0;-13.732,10.2679,0;-3,-1.7321,0;-22,-1.7321,0;-12,7.2679,0;-1.5,4.3301,0;-27,-3.4641,0;-13.732,12.2679,0;-5,-1.7321,0;-20,-1.7321,0;-12,5.2679,0;-1,5.1962,0;-27.5,-4.3301,0;-14.5981,12.7679,0;-5.5,-2.5981,0;-19.5,-.866,0;-11.134,4.7679,0;-9.5,-2.5981,0;-14.5,-.866,0;-11.134,-.2321,0;-2,6.9282,0;-29.5,-4.3301,0;-14.5981,14.7679,0;-.5,.866,0;-1.5,-.866,0;-23.5,-2.5981,0;-12.866,8.7679,0;-1,3.4641,0;-26,-3.4641,0;-13.732,11.2679,0;-4,-1.7321,0;-21,-1.7321,0;-12,6.2679,0;-1.5,6.0622,0;-28.5,-4.3301,0;-14.5981,13.7679,0;-6.5,-2.5981,0;-18.5,-.866,0;-11.134,3.7679,0;-8.5,-2.5981,0;-15.5,-.866,0;-11.134,.7679,0;-7.5,-2.5981,0;-17.5,-.866,0;-11.134,2.7679,0;-16.5,-.866,0;-11.134,1.7679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-14,0,0;-10.268,-.7321,0;-10,-1.7321,0;-14,-1.7321,0;-12,-.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-24.75,-2.1651,0;-12.433,10.0179,0;-2.75,-.433,0;-22.25,-3.0311,0;-13.299,7.5179,0;0,2.5981,0;-24.75,-3.8971,0;-14.1651,10.0179,0;-2.75,-2.1651,0;-22.25,-1.299,0;-11.567,7.5179,0;-2,4.3301,0;-27.25,-3.0311,0;-13.299,12.5179,0;-5.25,-1.299,0;-19.75,-2.1651,0;-12.433,5.0179,0;-.5,5.1962,0;-27.25,-4.7631,0;-15.0311,12.5179,0;-5.25,-3.0311,0;-19.75,-.433,0;-10.701,5.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-29.5,-3.8301,0;-29.5,-4.8301,0;-30,-4.3301,0;-14.0981,14.7679,0;-15.0981,14.7679,0;-14.5981,15.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-23.5,-3.0981,0;-23.5,-2.0981,0;-13.366,8.7679,0;-12.366,8.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-26,-2.9641,0;-26,-3.9641,0;-13.232,11.2679,0;-14.232,11.2679,0;-4,-1.2321,0;-4,-2.2321,0;-21,-2.2321,0;-21,-1.2321,0;-12.5,6.2679,0;-11.5,6.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-28.5,-3.8301,0;-28.5,-4.8301,0;-14.0981,13.7679,0;-15.0981,13.7679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-18.5,-1.366,0;-18.5,-.366,0;-11.634,3.7679,0;-10.634,3.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-15.5,-.366,0;-15.5,-1.366,0;-10.634,.7679,0;-11.634,.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-17.5,-1.366,0;-17.5,-.366,0;-11.634,2.7679,0;-10.634,2.7679,0;-16.5,-.366,0;-16.5,-1.366,0;-10.634,1.7679,0;-11.634,1.7679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;
Duplicates	ChEBI186368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186368.sdf