CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185809 (100397)

Formula C₅₇H₈₆O₆

MW 867.3

InChIKey KRDAECBJYSCYFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 149

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 148

Rotat_Bonds 44

Unbranched_Chain 17

Chiral_Centers 0

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 14.37

logP 16.0811

PSA 78.9

MR 274.28

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.86014

PM7_Total_Energy_ev -9932.1518

PM7_Electronic_Energy_ev -144569.26445

PM7_Dipole_Debye 2.64289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev 0.816

PM7_COSMO_Area_square_ang 850.32

PM7_COSMO_Volue_cubic_ang 1302.38

PM7_Electron_Affinity_ev -0.816

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 10.318

PM7_Global_Hardness_ev 5.159

PM7_Global_Softness_ev 0.1938360147315371

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.28975

PM7_Electrophilicity_ev 1.8280334367125413

OPENEYE_Name 2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

InChI 1/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3

InChI_3D 1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-

AuxInfo 1/0/N:28,29,30,40,41,42,19,20,21,13,14,15,34,35,36,7,8,9,1,2,3,31,32,33,4,5,6,10,11,12,37,38,39,16,17,18,22,23,24,43,44,45,49,50,51,52,53,54,46,47,48,55,56,57,25,26,27,58,59,60,61,62,63/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)(49,50)(52,53)(55,56)(58,59)(61,62)/rA:149nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1;w2;w3;w4;w5;w6;;;;;;;w13;w14;w15;w16;w17;w18;;;;;;;s1s4;s2s5;s3s6;s7s13;s8s14;s9s15;s10s16;s11s17;s12s18;s19s28;s20s29;s21s30;s22;s23;s24;s25;s26;s27;s43;s44;s45;s46s49;s47s50;s48s51;;;s55s56;d25;d26;d27;s25s55;s26s56;s27s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;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;/rC:;-11,22.5167,0;-15.8923,6.2583,0;-1,1.7321,0;-10,20.7846,0;-14.1603,7.2583,0;-.5,-.866,0;-10.5,23.3827,0;-16.7583,6.7583,0;-.5,2.5981,0;-10.5,19.9186,0;-13.2942,6.7583,0;.5,-2.5981,0;-8.5,23.3827,0;-16.7583,8.7583,0;-1.5,4.3301,0;-9.5,18.1865,0;-11.5622,7.7583,0;0,-3.4641,0;-8,24.2487,0;-17.6244,9.2583,0;-1,5.1962,0;-10,17.3205,0;-10.6962,7.2583,0;-3.5,9.5263,0;-7.5,12.9904,0;-6.366,9.7583,0;-2,-3.4641,0;-6,24.2487,0;-17.6244,11.2583,0;-.5,.866,0;-10.5,21.6506,0;-15.0263,6.7583,0;0,-1.7321,0;-9.5,23.3827,0;-16.7583,7.7583,0;-1,3.4641,0;-10,19.0526,0;-12.4282,7.2583,0;-1,-3.4641,0;-7,24.2487,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.5,16.4545,0;-9.8301,7.7583,0;-3,8.6603,0;-8,13.8564,0;-7.232,9.2583,0;-2,6.9282,0;-9,15.5885,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.5,14.7224,0;-8.0981,8.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-8,12.1244,0;-5.5,9.2583,0;-4.5,9.5263,0;-6.5,12.9904,0;-6.366,10.7583,0;.5,0,0;-11.5,22.5167,0;-15.8923,5.7583,0;-1.5,1.7321,0;-9.5,20.7846,0;-14.1603,7.7583,0;-1,-.866,0;-10.75,23.8157,0;-17.1913,6.5083,0;0,2.5981,0;-11,19.9186,0;-13.2942,6.2583,0;1,-2.5981,0;-8.25,22.9497,0;-16.3253,9.0083,0;-2,4.3301,0;-9,18.1865,0;-11.5622,8.2583,0;.25,-3.8971,0;-8.25,24.6817,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.5,17.3205,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-6,23.7487,0;-6,24.7487,0;-5.5,24.2487,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-10.067,21.9006,0;-10.933,21.4006,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-9.5,22.8827,0;-9.5,23.8827,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-9.567,19.3026,0;-10.433,18.8026,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-7,23.7487,0;-7,24.7487,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-9.067,16.7045,0;-9.933,16.2045,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-8.433,13.6064,0;-7.567,14.1064,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.933,14.4724,0;-8.067,14.9724,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;

Duplicates ChEBI185809

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185809.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185809.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185809.sdf

Formula	C₅₇H₈₆O₆
MW	867.3
InChIKey	KRDAECBJYSCYFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	149
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	148
Rotat_Bonds	44
Unbranched_Chain	17
Chiral_Centers	0
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	14.37
logP	16.0811
PSA	78.9
MR	274.28
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.86014
PM7_Total_Energy_ev	-9932.1518
PM7_Electronic_Energy_ev	-144569.26445
PM7_Dipole_Debye	2.64289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	0.816
PM7_COSMO_Area_square_ang	850.32
PM7_COSMO_Volue_cubic_ang	1302.38
PM7_Electron_Affinity_ev	-0.816
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	10.318
PM7_Global_Hardness_ev	5.159
PM7_Global_Softness_ev	0.1938360147315371
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.28975
PM7_Electrophilicity_ev	1.8280334367125413
OPENEYE_Name	2,3-bis[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy]propyl (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=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=C/CC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3
InChI_3D	1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,54H,4-6,13-15,22-24,31-33,40-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-
AuxInfo	1/0/N:28,29,30,40,41,42,19,20,21,13,14,15,34,35,36,7,8,9,1,2,3,31,32,33,4,5,6,10,11,12,37,38,39,16,17,18,22,23,24,43,44,45,49,50,51,52,53,54,46,47,48,55,56,57,25,26,27,58,59,60,61,62,63/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)(37,38)(40,41)(43,44)(46,47)(49,50)(52,53)(55,56)(58,59)(61,62)/rA:149nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1;w2;w3;w4;w5;w6;;;;;;;w13;w14;w15;w16;w17;w18;;;;;;;s1s4;s2s5;s3s6;s7s13;s8s14;s9s15;s10s16;s11s17;s12s18;s19s28;s20s29;s21s30;s22;s23;s24;s25;s26;s27;s43;s44;s45;s46s49;s47s50;s48s51;;;s55s56;d25;d26;d27;s25s55;s26s56;s27s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;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;/rC:;-11,22.5167,0;-15.8923,6.2583,0;-1,1.7321,0;-10,20.7846,0;-14.1603,7.2583,0;-.5,-.866,0;-10.5,23.3827,0;-16.7583,6.7583,0;-.5,2.5981,0;-10.5,19.9186,0;-13.2942,6.7583,0;.5,-2.5981,0;-8.5,23.3827,0;-16.7583,8.7583,0;-1.5,4.3301,0;-9.5,18.1865,0;-11.5622,7.7583,0;0,-3.4641,0;-8,24.2487,0;-17.6244,9.2583,0;-1,5.1962,0;-10,17.3205,0;-10.6962,7.2583,0;-3.5,9.5263,0;-7.5,12.9904,0;-6.366,9.7583,0;-2,-3.4641,0;-6,24.2487,0;-17.6244,11.2583,0;-.5,.866,0;-10.5,21.6506,0;-15.0263,6.7583,0;0,-1.7321,0;-9.5,23.3827,0;-16.7583,7.7583,0;-1,3.4641,0;-10,19.0526,0;-12.4282,7.2583,0;-1,-3.4641,0;-7,24.2487,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.5,16.4545,0;-9.8301,7.7583,0;-3,8.6603,0;-8,13.8564,0;-7.232,9.2583,0;-2,6.9282,0;-9,15.5885,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.5,14.7224,0;-8.0981,8.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-8,12.1244,0;-5.5,9.2583,0;-4.5,9.5263,0;-6.5,12.9904,0;-6.366,10.7583,0;.5,0,0;-11.5,22.5167,0;-15.8923,5.7583,0;-1.5,1.7321,0;-9.5,20.7846,0;-14.1603,7.7583,0;-1,-.866,0;-10.75,23.8157,0;-17.1913,6.5083,0;0,2.5981,0;-11,19.9186,0;-13.2942,6.2583,0;1,-2.5981,0;-8.25,22.9497,0;-16.3253,9.0083,0;-2,4.3301,0;-9,18.1865,0;-11.5622,8.2583,0;.25,-3.8971,0;-8.25,24.6817,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.5,17.3205,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-6,23.7487,0;-6,24.7487,0;-5.5,24.2487,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-10.067,21.9006,0;-10.933,21.4006,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-9.5,22.8827,0;-9.5,23.8827,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-9.567,19.3026,0;-10.433,18.8026,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-7,23.7487,0;-7,24.7487,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-9.067,16.7045,0;-9.933,16.2045,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-8.433,13.6064,0;-7.567,14.1064,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.933,14.4724,0;-8.067,14.9724,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;
Duplicates	ChEBI185809
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185809.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185809.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185809.sdf