CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185469 (100097)

Formula C₅₉H₉₀O₆

MW 895.36

InChIKey FPQMTUBKKGYWNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 155

Number_Heavy_Atoms 65

Number_Rings 0

Number_Bonds 154

Rotat_Bonds 46

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 15.36

logP 16.8613

PSA 78.9

MR 283.894

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.38456

PM7_Total_Energy_ev -10231.97647

PM7_Electronic_Energy_ev -158402.30408

PM7_Dipole_Debye 3.37999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev 0.774

PM7_COSMO_Area_square_ang 814.24

PM7_COSMO_Volue_cubic_ang 1426.43

PM7_Electron_Affinity_ev -0.774

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 10.249

PM7_Global_Hardness_ev 5.1245

PM7_Global_Softness_ev 0.19514098936481608

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -1.281125

PM7_Electrophilicity_ev 1.8467021416723584

OPENEYE_Name [(2~{S})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C59H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,29,31-32,34-35,38-39,42-43,46,56H,4-6,9,12-14,21-23,28,30,33,36-37,40-41,44-45,47-55H2,1-3H3

InChI_3D 1S/C59H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,29,31-32,34-35,38-39,42-43,46,56H,4-6,9,12-14,21-23,28,30,33,36-37,40-41,44-45,47-55H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,31-29-,34-32-,38-35-,42-39-,46-43-/t56-/m0/s1

AuxInfo 1/0/N:28,29,30,40,41,49,19,20,51,15,16,44,36,37,23,11,12,24,7,8,45,32,33,3,5,1,6,31,2,35,4,10,34,14,9,52,39,13,18,38,54,22,17,56,43,21,55,50,42,53,47,46,48,58,57,59,26,25,27,61,60,62,64,63,65/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;w23;;;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s28;s20s29;s21;s22;s23;s24;s25s42;s26;s27;s30;s43s47;s44s49;s45;s48;s52;s53;s54s55;;;s57s58;d25;d26;d27;s25s57;s26s58;s27s59;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;s57;s58;s58;s59;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;22,5.1962,0;21.5,4.3301,0;-2.5,-.866,0;24,5.1962,0;1.5,2.5981,0;19.5,4.3301,0;-3,-1.7321,0;24.5,6.0622,0;2,3.4641,0;19,3.4641,0;-5,-1.7321,0;26.5,6.0622,0;4,3.4641,0;17,3.4641,0;-5.5,-2.5981,0;27,6.9282,0;4.5,4.3301,0;16.5,2.5981,0;10,-6.5359,0;9.134,-6.0359,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29,6.9282,0;10,-10.5359,0;-.5,.866,0;-1.5,-.866,0;23,5.1962,0;.5,2.5981,0;20.5,4.3301,0;-4,-1.7321,0;25.5,6.0622,0;3,3.4641,0;18,3.4641,0;-5,-3.4641,0;28,6.9282,0;5.5,4.3301,0;15.5,2.5981,0;10,-7.5359,0;9.134,-5.0359,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;10,-9.5359,0;14.5,2.5981,0;10,-8.5359,0;9.134,-4.0359,0;9.134,-.0359,0;9.134,-3.0359,0;9.134,-1.0359,0;9.134,-2.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;21.75,5.6292,0;21.75,3.8971,0;-2.75,-.433,0;24.25,4.7631,0;1.75,2.1651,0;19.25,4.7631,0;-2.75,-2.1651,0;24.25,6.4952,0;1.75,3.8971,0;19.25,3.0311,0;-5.25,-1.299,0;26.75,5.6292,0;4.25,3.0311,0;16.75,3.8971,0;-6,-2.5981,0;26.75,7.3612,0;4.25,4.7631,0;16.75,2.1651,0;10.433,-6.2859,0;8.701,-6.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29,6.4282,0;29,7.4282,0;29.5,6.9282,0;9.5,-10.5359,0;10.5,-10.5359,0;10,-11.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;23,4.6962,0;23,5.6962,0;.5,2.0981,0;.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;25.5,5.5622,0;25.5,6.5622,0;3,2.9641,0;3,3.9641,0;18,3.9641,0;18,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28,6.4282,0;28,7.4282,0;5.5,3.8301,0;5.5,4.8301,0;15.5,3.0981,0;15.5,2.0981,0;9.5,-7.5359,0;10.5,-7.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;10.5,-9.5359,0;9.5,-9.5359,0;14.5,3.0981,0;14.5,2.0981,0;9.5,-8.5359,0;10.5,-8.5359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-3.0359,0;8.634,-3.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-2.0359,0;8.634,-2.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;

Duplicates ChEBI185469

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185469.sdf

Formula	C₅₉H₉₀O₆
MW	895.36
InChIKey	FPQMTUBKKGYWNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	155
Number_Heavy_Atoms	65
Number_Rings	0
Number_Bonds	154
Rotat_Bonds	46
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	15.36
logP	16.8613
PSA	78.9
MR	283.894
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.38456
PM7_Total_Energy_ev	-10231.97647
PM7_Electronic_Energy_ev	-158402.30408
PM7_Dipole_Debye	3.37999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	0.774
PM7_COSMO_Area_square_ang	814.24
PM7_COSMO_Volue_cubic_ang	1426.43
PM7_Electron_Affinity_ev	-0.774
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	10.249
PM7_Global_Hardness_ev	5.1245
PM7_Global_Softness_ev	0.19514098936481608
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-1.281125
PM7_Electrophilicity_ev	1.8467021416723584
OPENEYE_Name	[(2~{S})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C59H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,29,31-32,34-35,38-39,42-43,46,56H,4-6,9,12-14,21-23,28,30,33,36-37,40-41,44-45,47-55H2,1-3H3
InChI_3D	1S/C59H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,29,31-32,34-35,38-39,42-43,46,56H,4-6,9,12-14,21-23,28,30,33,36-37,40-41,44-45,47-55H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,31-29-,34-32-,38-35-,42-39-,46-43-/t56-/m0/s1
AuxInfo	1/0/N:28,29,30,40,41,49,19,20,51,15,16,44,36,37,23,11,12,24,7,8,45,32,33,3,5,1,6,31,2,35,4,10,34,14,9,52,39,13,18,38,54,22,17,56,43,21,55,50,42,53,47,46,48,58,57,59,26,25,27,61,60,62,64,63,65/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;w23;;;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s28;s20s29;s21;s22;s23;s24;s25s42;s26;s27;s30;s43s47;s44s49;s45;s48;s52;s53;s54s55;;;s57s58;d25;d26;d27;s25s57;s26s58;s27s59;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;s57;s58;s58;s59;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;22,5.1962,0;21.5,4.3301,0;-2.5,-.866,0;24,5.1962,0;1.5,2.5981,0;19.5,4.3301,0;-3,-1.7321,0;24.5,6.0622,0;2,3.4641,0;19,3.4641,0;-5,-1.7321,0;26.5,6.0622,0;4,3.4641,0;17,3.4641,0;-5.5,-2.5981,0;27,6.9282,0;4.5,4.3301,0;16.5,2.5981,0;10,-6.5359,0;9.134,-6.0359,0;7.5,4.3301,0;12.5,2.5981,0;9.134,1.9641,0;-4.5,-4.3301,0;29,6.9282,0;10,-10.5359,0;-.5,.866,0;-1.5,-.866,0;23,5.1962,0;.5,2.5981,0;20.5,4.3301,0;-4,-1.7321,0;25.5,6.0622,0;3,3.4641,0;18,3.4641,0;-5,-3.4641,0;28,6.9282,0;5.5,4.3301,0;15.5,2.5981,0;10,-7.5359,0;9.134,-5.0359,0;6.5,4.3301,0;13.5,2.5981,0;9.134,.9641,0;10,-9.5359,0;14.5,2.5981,0;10,-8.5359,0;9.134,-4.0359,0;9.134,-.0359,0;9.134,-3.0359,0;9.134,-1.0359,0;9.134,-2.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;12,1.7321,0;8.268,2.4641,0;8,3.4641,0;12,3.4641,0;10,2.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;21.75,5.6292,0;21.75,3.8971,0;-2.75,-.433,0;24.25,4.7631,0;1.75,2.1651,0;19.25,4.7631,0;-2.75,-2.1651,0;24.25,6.4952,0;1.75,3.8971,0;19.25,3.0311,0;-5.25,-1.299,0;26.75,5.6292,0;4.25,3.0311,0;16.75,3.8971,0;-6,-2.5981,0;26.75,7.3612,0;4.25,4.7631,0;16.75,2.1651,0;10.433,-6.2859,0;8.701,-6.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;29,6.4282,0;29,7.4282,0;29.5,6.9282,0;9.5,-10.5359,0;10.5,-10.5359,0;10,-11.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;23,4.6962,0;23,5.6962,0;.5,2.0981,0;.5,3.0981,0;20.5,4.8301,0;20.5,3.8301,0;-4,-1.2321,0;-4,-2.2321,0;25.5,5.5622,0;25.5,6.5622,0;3,2.9641,0;3,3.9641,0;18,3.9641,0;18,2.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;28,6.4282,0;28,7.4282,0;5.5,3.8301,0;5.5,4.8301,0;15.5,3.0981,0;15.5,2.0981,0;9.5,-7.5359,0;10.5,-7.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;6.5,4.8301,0;6.5,3.8301,0;13.5,2.0981,0;13.5,3.0981,0;8.634,.9641,0;9.634,.9641,0;10.5,-9.5359,0;9.5,-9.5359,0;14.5,3.0981,0;14.5,2.0981,0;9.5,-8.5359,0;10.5,-8.5359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-3.0359,0;8.634,-3.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-2.0359,0;8.634,-2.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;
Duplicates	ChEBI185469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185469.sdf