CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184484 (99195)

Formula C₅₇H₁₀₄O₆

MW 885.45

InChIKey FUSQLYSSJGPWCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 167

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 166

Rotat_Bonds 53

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 20.66

logP 18.0971

PSA 78.9

MR 278.546

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.25419

PM7_Total_Energy_ev -10181.8928

PM7_Electronic_Energy_ev -157527.3727

PM7_Dipole_Debye 3.25943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 850.1

PM7_COSMO_Volue_cubic_ang 1372.44

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 1.8521261809332952

OPENEYE_Name [(2~{S})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC

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

InChI 1/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h17,20,24-26,30,54H,4-16,18-19,21-23,27-29,31-53H2,1-3H3

InChI_3D 1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h17,20,24-26,30,54H,4-16,18-19,21-23,27-29,31-53H2,1-3H3/b20-17-,26-24-,30-25-/t54-/m0/s1

AuxInfo 1/0/N:11,10,12,22,21,23,32,31,33,40,24,41,43,14,47,35,3,51,26,1,54,16,13,5,2,6,17,27,36,4,44,48,15,53,52,25,50,49,34,46,45,42,38,37,39,29,28,30,19,18,20,56,55,57,8,7,9,59,58,60,62,61,63/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s25;s26;s27;s28;s29;s30;s32;s33;s34s39;s35s40;s36;s37;s38;s41;s44;s45;s46;s47;s48s49;s50;s51s53;;;s55s56;d7;d8;d9;s7s55;s8s56;s9s57;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s56;s57;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,16.7321,0;9.866,16.2321,0;9.866,4.2321,0;8.134,-.7679,0;7.5,2.5981,0;2,-5.1962,0;9,24.7321,0;8.134,-13.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,17.7321,0;9.866,15.2321,0;9.866,5.2321,0;8.134,-1.7679,0;6.5,2.5981,0;1.5,-4.3301,0;9,23.7321,0;8.134,-12.7679,0;.5,-2.5981,0;1.5,2.5981,0;9,18.7321,0;9.866,14.2321,0;9.866,6.2321,0;8.134,-2.7679,0;5.5,2.5981,0;1,-3.4641,0;9,22.7321,0;8.134,-11.7679,0;2.5,2.5981,0;9,19.7321,0;9.866,13.2321,0;9.866,7.2321,0;8.134,-3.7679,0;4.5,2.5981,0;9,21.7321,0;8.134,-10.7679,0;3.5,2.5981,0;9,20.7321,0;9.866,12.2321,0;9.866,8.2321,0;8.134,-4.7679,0;8.134,-9.7679,0;9.866,11.2321,0;9.866,9.2321,0;8.134,-5.7679,0;8.134,-8.7679,0;9.866,10.2321,0;8.134,-6.7679,0;8.134,-7.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,16.4821,0;10.299,16.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.5,24.7321,0;8.5,24.7321,0;9,25.2321,0;7.634,-13.7679,0;8.634,-13.7679,0;8.134,-14.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,17.7321,0;8.5,17.7321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,5.2321,0;9.366,5.2321,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;8.5,23.7321,0;9.5,23.7321,0;8.634,-12.7679,0;7.634,-12.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,18.7321,0;8.5,18.7321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,6.2321,0;9.366,6.2321,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.5,22.7321,0;9.5,22.7321,0;8.634,-11.7679,0;7.634,-11.7679,0;2.5,2.0981,0;2.5,3.0981,0;9.5,19.7321,0;8.5,19.7321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,7.2321,0;9.366,7.2321,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.5,21.7321,0;9.5,21.7321,0;8.634,-10.7679,0;7.634,-10.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.5,20.7321,0;8.5,20.7321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,8.2321,0;9.366,8.2321,0;7.634,-4.7679,0;8.634,-4.7679,0;8.634,-9.7679,0;7.634,-9.7679,0;9.366,11.2321,0;10.366,11.2321,0;10.366,9.2321,0;9.366,9.2321,0;7.634,-5.7679,0;8.634,-5.7679,0;8.634,-8.7679,0;7.634,-8.7679,0;9.366,10.2321,0;10.366,10.2321,0;7.634,-6.7679,0;8.634,-6.7679,0;8.634,-7.7679,0;7.634,-7.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;

Duplicates ChEBI184484

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184484.sdf

Formula	C₅₇H₁₀₄O₆
MW	885.45
InChIKey	FUSQLYSSJGPWCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	167
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	166
Rotat_Bonds	53
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	20.66
logP	18.0971
PSA	78.9
MR	278.546
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.25419
PM7_Total_Energy_ev	-10181.8928
PM7_Electronic_Energy_ev	-157527.3727
PM7_Dipole_Debye	3.25943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	850.1
PM7_COSMO_Volue_cubic_ang	1372.44
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	1.8521261809332952
OPENEYE_Name	[(2~{S})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-tetradecanoyloxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC
InChI	1/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h17,20,24-26,30,54H,4-16,18-19,21-23,27-29,31-53H2,1-3H3
InChI_3D	1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h17,20,24-26,30,54H,4-16,18-19,21-23,27-29,31-53H2,1-3H3/b20-17-,26-24-,30-25-/t54-/m0/s1
AuxInfo	1/0/N:11,10,12,22,21,23,32,31,33,40,24,41,43,14,47,35,3,51,26,1,54,16,13,5,2,6,17,27,36,4,44,48,15,53,52,25,50,49,34,46,45,42,38,37,39,29,28,30,19,18,20,56,55,57,8,7,9,59,58,60,62,61,63/rA:167cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s25;s26;s27;s28;s29;s30;s32;s33;s34s39;s35s40;s36;s37;s38;s41;s44;s45;s46;s47;s48s49;s50;s51s53;;;s55s56;d7;d8;d9;s7s55;s8s56;s9s57;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s56;s57;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,16.7321,0;9.866,16.2321,0;9.866,4.2321,0;8.134,-.7679,0;7.5,2.5981,0;2,-5.1962,0;9,24.7321,0;8.134,-13.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,17.7321,0;9.866,15.2321,0;9.866,5.2321,0;8.134,-1.7679,0;6.5,2.5981,0;1.5,-4.3301,0;9,23.7321,0;8.134,-12.7679,0;.5,-2.5981,0;1.5,2.5981,0;9,18.7321,0;9.866,14.2321,0;9.866,6.2321,0;8.134,-2.7679,0;5.5,2.5981,0;1,-3.4641,0;9,22.7321,0;8.134,-11.7679,0;2.5,2.5981,0;9,19.7321,0;9.866,13.2321,0;9.866,7.2321,0;8.134,-3.7679,0;4.5,2.5981,0;9,21.7321,0;8.134,-10.7679,0;3.5,2.5981,0;9,20.7321,0;9.866,12.2321,0;9.866,8.2321,0;8.134,-4.7679,0;8.134,-9.7679,0;9.866,11.2321,0;9.866,9.2321,0;8.134,-5.7679,0;8.134,-8.7679,0;9.866,10.2321,0;8.134,-6.7679,0;8.134,-7.7679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;10.7321,3.7321,0;7.268,-.2679,0;8,3.4641,0;9,3.7321,0;9,-.2679,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,16.4821,0;10.299,16.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.5,24.7321,0;8.5,24.7321,0;9,25.2321,0;7.634,-13.7679,0;8.634,-13.7679,0;8.134,-14.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,17.7321,0;8.5,17.7321,0;9.366,15.2321,0;10.366,15.2321,0;10.366,5.2321,0;9.366,5.2321,0;7.634,-1.7679,0;8.634,-1.7679,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;8.5,23.7321,0;9.5,23.7321,0;8.634,-12.7679,0;7.634,-12.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,18.7321,0;8.5,18.7321,0;9.366,14.2321,0;10.366,14.2321,0;10.366,6.2321,0;9.366,6.2321,0;7.634,-2.7679,0;8.634,-2.7679,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.5,22.7321,0;9.5,22.7321,0;8.634,-11.7679,0;7.634,-11.7679,0;2.5,2.0981,0;2.5,3.0981,0;9.5,19.7321,0;8.5,19.7321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,7.2321,0;9.366,7.2321,0;7.634,-3.7679,0;8.634,-3.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.5,21.7321,0;9.5,21.7321,0;8.634,-10.7679,0;7.634,-10.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.5,20.7321,0;8.5,20.7321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,8.2321,0;9.366,8.2321,0;7.634,-4.7679,0;8.634,-4.7679,0;8.634,-9.7679,0;7.634,-9.7679,0;9.366,11.2321,0;10.366,11.2321,0;10.366,9.2321,0;9.366,9.2321,0;7.634,-5.7679,0;8.634,-5.7679,0;8.634,-8.7679,0;7.634,-8.7679,0;9.366,10.2321,0;10.366,10.2321,0;7.634,-6.7679,0;8.634,-6.7679,0;8.634,-7.7679,0;7.634,-7.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;
Duplicates	ChEBI184484
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184484.sdf