CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184660 (99358)

Formula C₅₆H₉₂O₆

MW 861.34

InChIKey ZVMMFEVXRUGIBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 154

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 153

Rotat_Bonds 47

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 16.9

logP 16.587

PSA 78.9

MR 271.369

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.2386

PM7_Total_Energy_ev -9893.16413

PM7_Electronic_Energy_ev -151857.58758

PM7_Dipole_Debye 3.38447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 800.5

PM7_COSMO_Volue_cubic_ang 1350.23

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 10.356

PM7_Global_Hardness_ev 5.178

PM7_Global_Softness_ev 0.19312475859405176

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.2945

PM7_Electrophilicity_ev 1.8448861529548088

OPENEYE_Name [(1~{S})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

InChI 1/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-30,32,34,37-38,41,53H,4-7,9-10,12-15,18,21-24,28,31,33,35-36,39-40,42-52H2,1-3H3

InChI_3D 1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-30,32,34,37-38,41,53H,4-7,9-10,12-15,18,21-24,28,31,33,35-36,39-40,42-52H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,29-26-,32-30-,37-34-,41-38-/t53-/m0/s1

AuxInfo 1/0/N:21,20,22,36,29,37,43,13,44,40,9,46,32,25,48,16,5,50,12,1,52,28,23,53,8,3,4,24,7,2,27,6,51,11,26,49,15,10,47,31,14,45,39,30,42,41,38,34,33,35,55,54,56,18,17,19,58,57,59,61,60,62/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s19;s21;s22;s30s35;s31;s32;s33s39;s34;s36s40;s37;s42;s44;s45;s46;s47;s48;s49;s50;s51s52;;;s54s55;d17;d18;d19;s17s54;s18s55;s19s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-13.2942,7.7583,0;-1,1.7321,0;-13.2942,9.7583,0;-.5,-.866,0;-12.4282,7.2583,0;-.5,2.5981,0;-14.1602,10.2583,0;.5,-2.5981,0;-10.6961,8.2583,0;-1.5,4.3301,0;-14.1602,12.2583,0;0,-3.4641,0;-9.8301,7.7583,0;-1,5.1962,0;-15.0263,12.7583,0;-3.5,9.5263,0;-7.5,12.9904,0;-6.366,9.7583,0;-2,-3.4641,0;-15.0263,17.7583,0;-14.5,25.1147,0;-.5,.866,0;-13.2942,8.7583,0;0,-1.7321,0;-11.5622,7.7583,0;-1,3.4641,0;-14.1602,11.2583,0;-1,-3.4641,0;-8.9641,8.2583,0;-1.5,6.0622,0;-15.0263,13.7583,0;-3,8.6603,0;-8,13.8564,0;-7.232,9.2583,0;-15.0263,16.7583,0;-14,24.2487,0;-8.0981,8.7583,0;-2,6.9282,0;-15.0263,14.7583,0;-2.5,7.7942,0;-8.5,14.7224,0;-15.0263,15.7583,0;-13.5,23.3827,0;-9,15.5885,0;-13,22.5167,0;-9.5,16.4545,0;-12.5,21.6506,0;-10,17.3205,0;-12,20.7846,0;-10.5,18.1865,0;-11.5,19.9186,0;-11,19.0526,0;-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;-13.7272,7.5083,0;-1.5,1.7321,0;-12.8612,10.0083,0;-1,-.866,0;-12.4282,6.7583,0;0,2.5981,0;-14.5933,10.0083,0;1,-2.5981,0;-10.6961,8.7583,0;-2,4.3301,0;-13.7272,12.5083,0;.25,-3.8971,0;-9.8301,7.2583,0;-.5,5.1962,0;-15.4593,12.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.5263,17.7583,0;-15.5263,17.7583,0;-15.0263,18.2583,0;-14.067,25.3647,0;-14.933,24.8647,0;-14.75,25.5478,0;-.933,.616,0;-.067,1.116,0;-12.7942,8.7583,0;-13.7942,8.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-11.8122,8.1913,0;-11.3122,7.3253,0;-1.433,3.2141,0;-.567,3.7141,0;-13.6602,11.2583,0;-14.6602,11.2583,0;-1,-2.9641,0;-1,-3.9641,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.5263,13.7583,0;-15.5263,13.7583,0;-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;-15.5263,16.7583,0;-14.5263,16.7583,0;-14.433,23.9987,0;-13.567,24.4987,0;-8.3481,9.1913,0;-7.8481,8.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.933,14.4724,0;-8.067,14.9724,0;-15.5263,15.7583,0;-14.5263,15.7583,0;-13.933,23.1327,0;-13.067,23.6327,0;-9.433,15.3385,0;-8.567,15.8385,0;-13.433,22.2667,0;-12.567,22.7667,0;-9.933,16.2045,0;-9.067,16.7045,0;-12.067,21.9006,0;-12.933,21.4006,0;-10.433,17.0705,0;-9.567,17.5705,0;-11.567,21.0346,0;-12.433,20.5346,0;-10.933,17.9365,0;-10.067,18.4365,0;-11.067,20.1686,0;-11.933,19.6686,0;-11.433,18.8026,0;-10.567,19.3026,0;-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 ChEBI184660

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184660.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184660.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184660.sdf

Formula	C₅₆H₉₂O₆
MW	861.34
InChIKey	ZVMMFEVXRUGIBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	154
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	153
Rotat_Bonds	47
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	16.9
logP	16.587
PSA	78.9
MR	271.369
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.2386
PM7_Total_Energy_ev	-9893.16413
PM7_Electronic_Energy_ev	-151857.58758
PM7_Dipole_Debye	3.38447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	800.5
PM7_COSMO_Volue_cubic_ang	1350.23
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	10.356
PM7_Global_Hardness_ev	5.178
PM7_Global_Softness_ev	0.19312475859405176
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.2945
PM7_Electrophilicity_ev	1.8448861529548088
OPENEYE_Name	[(1~{S})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-30,32,34,37-38,41,53H,4-7,9-10,12-15,18,21-24,28,31,33,35-36,39-40,42-52H2,1-3H3
InChI_3D	1S/C56H92O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-30,32,34,37-38,41,53H,4-7,9-10,12-15,18,21-24,28,31,33,35-36,39-40,42-52H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,29-26-,32-30-,37-34-,41-38-/t53-/m0/s1
AuxInfo	1/0/N:21,20,22,36,29,37,43,13,44,40,9,46,32,25,48,16,5,50,12,1,52,28,23,53,8,3,4,24,7,2,27,6,51,11,26,49,15,10,47,31,14,45,39,30,42,41,38,34,33,35,55,54,56,18,17,19,58,57,59,61,60,62/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s19;s21;s22;s30s35;s31;s32;s33s39;s34;s36s40;s37;s42;s44;s45;s46;s47;s48;s49;s50;s51s52;;;s54s55;d17;d18;d19;s17s54;s18s55;s19s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;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;/rC:;-13.2942,7.7583,0;-1,1.7321,0;-13.2942,9.7583,0;-.5,-.866,0;-12.4282,7.2583,0;-.5,2.5981,0;-14.1602,10.2583,0;.5,-2.5981,0;-10.6961,8.2583,0;-1.5,4.3301,0;-14.1602,12.2583,0;0,-3.4641,0;-9.8301,7.7583,0;-1,5.1962,0;-15.0263,12.7583,0;-3.5,9.5263,0;-7.5,12.9904,0;-6.366,9.7583,0;-2,-3.4641,0;-15.0263,17.7583,0;-14.5,25.1147,0;-.5,.866,0;-13.2942,8.7583,0;0,-1.7321,0;-11.5622,7.7583,0;-1,3.4641,0;-14.1602,11.2583,0;-1,-3.4641,0;-8.9641,8.2583,0;-1.5,6.0622,0;-15.0263,13.7583,0;-3,8.6603,0;-8,13.8564,0;-7.232,9.2583,0;-15.0263,16.7583,0;-14,24.2487,0;-8.0981,8.7583,0;-2,6.9282,0;-15.0263,14.7583,0;-2.5,7.7942,0;-8.5,14.7224,0;-15.0263,15.7583,0;-13.5,23.3827,0;-9,15.5885,0;-13,22.5167,0;-9.5,16.4545,0;-12.5,21.6506,0;-10,17.3205,0;-12,20.7846,0;-10.5,18.1865,0;-11.5,19.9186,0;-11,19.0526,0;-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;-13.7272,7.5083,0;-1.5,1.7321,0;-12.8612,10.0083,0;-1,-.866,0;-12.4282,6.7583,0;0,2.5981,0;-14.5933,10.0083,0;1,-2.5981,0;-10.6961,8.7583,0;-2,4.3301,0;-13.7272,12.5083,0;.25,-3.8971,0;-9.8301,7.2583,0;-.5,5.1962,0;-15.4593,12.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.5263,17.7583,0;-15.5263,17.7583,0;-15.0263,18.2583,0;-14.067,25.3647,0;-14.933,24.8647,0;-14.75,25.5478,0;-.933,.616,0;-.067,1.116,0;-12.7942,8.7583,0;-13.7942,8.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-11.8122,8.1913,0;-11.3122,7.3253,0;-1.433,3.2141,0;-.567,3.7141,0;-13.6602,11.2583,0;-14.6602,11.2583,0;-1,-2.9641,0;-1,-3.9641,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.5263,13.7583,0;-15.5263,13.7583,0;-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;-15.5263,16.7583,0;-14.5263,16.7583,0;-14.433,23.9987,0;-13.567,24.4987,0;-8.3481,9.1913,0;-7.8481,8.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-8.933,14.4724,0;-8.067,14.9724,0;-15.5263,15.7583,0;-14.5263,15.7583,0;-13.933,23.1327,0;-13.067,23.6327,0;-9.433,15.3385,0;-8.567,15.8385,0;-13.433,22.2667,0;-12.567,22.7667,0;-9.933,16.2045,0;-9.067,16.7045,0;-12.067,21.9006,0;-12.933,21.4006,0;-10.433,17.0705,0;-9.567,17.5705,0;-11.567,21.0346,0;-12.433,20.5346,0;-10.933,17.9365,0;-10.067,18.4365,0;-11.067,20.1686,0;-11.933,19.6686,0;-11.433,18.8026,0;-10.567,19.3026,0;-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	ChEBI184660
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184660.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184660.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184660.sdf