CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185000 (99683)

Formula C₅₀H₈₈O₆

MW 785.24

InChIKey BJTQOQAVUSVNMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 143

Rotat_Bonds 45

Unbranched_Chain 17

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 16.96

logP 15.1424

PSA 78.9

MR 244.423

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.96784

PM7_Total_Energy_ev -9104.43724

PM7_Electronic_Energy_ev -130341.31746

PM7_Dipole_Debye 1.90242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 772.43

PM7_COSMO_Volue_cubic_ang 1182.79

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 10.332

PM7_Global_Hardness_ev 5.166

PM7_Global_Softness_ev 0.19357336430507163

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -1.2915

PM7_Electrophilicity_ev 1.792083720480062

OPENEYE_Name [(2~{R})-2-pentadecanoyloxy-3-tetradecanoyloxy-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)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

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

InChI 1/C50H88O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,29,31,47H,4-6,8-9,11-15,17-18,20-23,26-28,30,32-46H2,1-3H3

InChI_3D 1S/C50H88O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,29,31,47H,4-6,8-9,11-15,17-18,20-23,26-28,30,32-46H2,1-3H3/b10-7-,19-16-,25-24-,31-29-/t47-/m1/s1

AuxInfo 1/0/N:12,14,13,18,24,23,7,30,29,5,34,33,16,38,37,3,42,41,1,46,45,15,47,2,4,17,43,44,6,39,8,40,35,19,36,31,25,32,27,26,28,21,20,22,49,48,50,10,9,11,52,51,53,55,54,56/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s11;s13;s14;s19;s20s25;s21;s22;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s43;s42;s44s46;;;s48s49;d9;d10;d11;s9s48;s10s49;s11s50;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,1.7321,0;7,1.7321,0;12,3.4641,0;8.634,4.0981,0;-2,-3.4641,0;25,3.4641,0;8.634,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;6,1.7321,0;13,3.4641,0;8.634,5.0981,0;24,3.4641,0;8.634,17.0981,0;4,1.7321,0;5,1.7321,0;14,3.4641,0;8.634,6.0981,0;23,3.4641,0;8.634,16.0981,0;15,3.4641,0;8.634,7.0981,0;22,3.4641,0;8.634,15.0981,0;16,3.4641,0;8.634,8.0981,0;21,3.4641,0;8.634,14.0981,0;17,3.4641,0;8.634,9.0981,0;20,3.4641,0;8.634,13.0981,0;18,3.4641,0;8.634,10.0981,0;19,3.4641,0;8.634,12.0981,0;8.634,11.0981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,.866,0;11.5,4.3301,0;7.7679,3.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;25,3.9641,0;25,2.9641,0;25.5,3.4641,0;8.134,18.0981,0;9.134,18.0981,0;8.634,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.2321,0;3,1.2321,0;6,1.2321,0;6,2.2321,0;13,3.9641,0;13,2.9641,0;8.134,5.0981,0;9.134,5.0981,0;24,2.9641,0;24,3.9641,0;9.134,17.0981,0;8.134,17.0981,0;4,2.2321,0;4,1.2321,0;5,1.2321,0;5,2.2321,0;14,3.9641,0;14,2.9641,0;8.134,6.0981,0;9.134,6.0981,0;23,2.9641,0;23,3.9641,0;9.134,16.0981,0;8.134,16.0981,0;15,3.9641,0;15,2.9641,0;8.134,7.0981,0;9.134,7.0981,0;22,2.9641,0;22,3.9641,0;9.134,15.0981,0;8.134,15.0981,0;16,3.9641,0;16,2.9641,0;8.134,8.0981,0;9.134,8.0981,0;21,2.9641,0;21,3.9641,0;9.134,14.0981,0;8.134,14.0981,0;17,3.9641,0;17,2.9641,0;8.134,9.0981,0;9.134,9.0981,0;20,2.9641,0;20,3.9641,0;9.134,13.0981,0;8.134,13.0981,0;18,3.9641,0;18,2.9641,0;8.134,10.0981,0;9.134,10.0981,0;19,2.9641,0;19,3.9641,0;9.134,12.0981,0;8.134,12.0981,0;8.134,11.0981,0;9.134,11.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;9.5,2.0981,0;

Duplicates ChEBI185000

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185000.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185000.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185000.sdf

Formula	C₅₀H₈₈O₆
MW	785.24
InChIKey	BJTQOQAVUSVNMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	143
Rotat_Bonds	45
Unbranched_Chain	17
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	16.96
logP	15.1424
PSA	78.9
MR	244.423
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.96784
PM7_Total_Energy_ev	-9104.43724
PM7_Electronic_Energy_ev	-130341.31746
PM7_Dipole_Debye	1.90242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	772.43
PM7_COSMO_Volue_cubic_ang	1182.79
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	10.332
PM7_Global_Hardness_ev	5.166
PM7_Global_Softness_ev	0.19357336430507163
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-1.2915
PM7_Electrophilicity_ev	1.792083720480062
OPENEYE_Name	[(2~{R})-2-pentadecanoyloxy-3-tetradecanoyloxy-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)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI	1/C50H88O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,29,31,47H,4-6,8-9,11-15,17-18,20-23,26-28,30,32-46H2,1-3H3
InChI_3D	1S/C50H88O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,29,31,47H,4-6,8-9,11-15,17-18,20-23,26-28,30,32-46H2,1-3H3/b10-7-,19-16-,25-24-,31-29-/t47-/m1/s1
AuxInfo	1/0/N:12,14,13,18,24,23,7,30,29,5,34,33,16,38,37,3,42,41,1,46,45,15,47,2,4,17,43,44,6,39,8,40,35,19,36,31,25,32,27,26,28,21,20,22,49,48,50,10,9,11,52,51,53,55,54,56/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s11;s13;s14;s19;s20s25;s21;s22;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s43;s42;s44s46;;;s48s49;d9;d10;d11;s9s48;s10s49;s11s50;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,1.7321,0;7,1.7321,0;12,3.4641,0;8.634,4.0981,0;-2,-3.4641,0;25,3.4641,0;8.634,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;6,1.7321,0;13,3.4641,0;8.634,5.0981,0;24,3.4641,0;8.634,17.0981,0;4,1.7321,0;5,1.7321,0;14,3.4641,0;8.634,6.0981,0;23,3.4641,0;8.634,16.0981,0;15,3.4641,0;8.634,7.0981,0;22,3.4641,0;8.634,15.0981,0;16,3.4641,0;8.634,8.0981,0;21,3.4641,0;8.634,14.0981,0;17,3.4641,0;8.634,9.0981,0;20,3.4641,0;8.634,13.0981,0;18,3.4641,0;8.634,10.0981,0;19,3.4641,0;8.634,12.0981,0;8.634,11.0981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,.866,0;11.5,4.3301,0;7.7679,3.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;25,3.9641,0;25,2.9641,0;25.5,3.4641,0;8.134,18.0981,0;9.134,18.0981,0;8.634,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.2321,0;3,1.2321,0;6,1.2321,0;6,2.2321,0;13,3.9641,0;13,2.9641,0;8.134,5.0981,0;9.134,5.0981,0;24,2.9641,0;24,3.9641,0;9.134,17.0981,0;8.134,17.0981,0;4,2.2321,0;4,1.2321,0;5,1.2321,0;5,2.2321,0;14,3.9641,0;14,2.9641,0;8.134,6.0981,0;9.134,6.0981,0;23,2.9641,0;23,3.9641,0;9.134,16.0981,0;8.134,16.0981,0;15,3.9641,0;15,2.9641,0;8.134,7.0981,0;9.134,7.0981,0;22,2.9641,0;22,3.9641,0;9.134,15.0981,0;8.134,15.0981,0;16,3.9641,0;16,2.9641,0;8.134,8.0981,0;9.134,8.0981,0;21,2.9641,0;21,3.9641,0;9.134,14.0981,0;8.134,14.0981,0;17,3.9641,0;17,2.9641,0;8.134,9.0981,0;9.134,9.0981,0;20,2.9641,0;20,3.9641,0;9.134,13.0981,0;8.134,13.0981,0;18,3.9641,0;18,2.9641,0;8.134,10.0981,0;9.134,10.0981,0;19,2.9641,0;19,3.9641,0;9.134,12.0981,0;8.134,12.0981,0;8.134,11.0981,0;9.134,11.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;9.5,2.0981,0;
Duplicates	ChEBI185000
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185000.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185000.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185000.sdf