CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185096 (99762)

Formula C₄₉H₈₂O₆

MW 767.18

InChIKey RBELTXOGDIMPCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 42

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 14.34

logP 14.3043

PSA 78.9

MR 238.668

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.97972

PM7_Total_Energy_ev -8898.97787

PM7_Electronic_Energy_ev -123635.13954

PM7_Dipole_Debye 2.42856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.403

PM7_LUMO_Energy_ev 0.88

PM7_COSMO_Area_square_ang 783.54

PM7_COSMO_Volue_cubic_ang 1109.48

PM7_Electron_Affinity_ev -0.88

PM7_Ionization_Energy_ev 9.403

PM7_Energy_Gap_ev 10.283

PM7_Global_Hardness_ev 5.1415

PM7_Global_Softness_ev 0.19449576971700866

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -1.285375

PM7_Electrophilicity_ev 1.7660587620344257

OPENEYE_Name [(2~{R})-2,3-bis[[(~{Z})-tetradec-9-enoyl]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)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=C/CC

InChI 1/C49H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,10,14-19,23-24,28,30,46H,4-6,8-9,11-13,20-22,25-27,29,31-45H2,1-3H3

InChI_3D 1S/C49H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,10,14-19,23-24,28,30,46H,4-6,8-9,11-13,20-22,25-27,29,31-45H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,30-28-/t46-/m1/s1

AuxInfo 1/0/N:16,17,18,22,31,32,7,34,35,5,24,25,20,9,10,3,11,12,1,26,27,19,2,4,21,36,37,6,41,8,42,45,23,46,43,33,44,39,38,40,29,28,30,48,47,49,14,13,15,51,50,52,54,53,55/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s16;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s23;s24s31;s25s32;s26;s27;s28s33;s29;s30;s36;s37;s39;s40;s41s43;s42s44;;;s47s48;d13;d14;d15;s13s47;s14s48;s15s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;/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;2,3.4641,0;20.5,2.5981,0;9.5,-7.4019,0;20,1.7321,0;8.634,-6.9019,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;24.5,2.5981,0;9.5,-11.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;21.5,2.5981,0;9.5,-8.4019,0;19,1.7321,0;8.634,-5.9019,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;23.5,2.5981,0;9.5,-10.4019,0;4,3.4641,0;22.5,2.5981,0;9.5,-9.4019,0;18,1.7321,0;8.634,-4.9019,0;5,3.4641,0;14,1.7321,0;8.634,-.9019,0;17,1.7321,0;8.634,-3.9019,0;15,1.7321,0;8.634,-1.9019,0;16,1.7321,0;8.634,-2.9019,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;7.7679,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,1.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;20.25,3.0311,0;9.933,-7.1519,0;20.25,1.299,0;8.201,-7.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;24.5,2.0981,0;24.5,3.0981,0;25,2.5981,0;9,-11.4019,0;10,-11.4019,0;9.5,-11.9019,0;-.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;3,2.9641,0;3,3.9641,0;21.5,2.0981,0;21.5,3.0981,0;9,-8.4019,0;10,-8.4019,0;19,2.2321,0;19,1.2321,0;9.134,-5.9019,0;8.134,-5.9019,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;23.5,3.0981,0;23.5,2.0981,0;10,-10.4019,0;9,-10.4019,0;4,2.9641,0;4,3.9641,0;22.5,2.0981,0;22.5,3.0981,0;9,-9.4019,0;10,-9.4019,0;18,2.2321,0;18,1.2321,0;9.134,-4.9019,0;8.134,-4.9019,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;8.134,-.9019,0;9.134,-.9019,0;17,2.2321,0;17,1.2321,0;9.134,-3.9019,0;8.134,-3.9019,0;15,1.2321,0;15,2.2321,0;8.134,-1.9019,0;9.134,-1.9019,0;16,2.2321,0;16,1.2321,0;9.134,-2.9019,0;8.134,-2.9019,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;

Duplicates ChEBI185096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185096.sdf

Formula	C₄₉H₈₂O₆
MW	767.18
InChIKey	RBELTXOGDIMPCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	42
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	14.34
logP	14.3043
PSA	78.9
MR	238.668
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.97972
PM7_Total_Energy_ev	-8898.97787
PM7_Electronic_Energy_ev	-123635.13954
PM7_Dipole_Debye	2.42856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.403
PM7_LUMO_Energy_ev	0.88
PM7_COSMO_Area_square_ang	783.54
PM7_COSMO_Volue_cubic_ang	1109.48
PM7_Electron_Affinity_ev	-0.88
PM7_Ionization_Energy_ev	9.403
PM7_Energy_Gap_ev	10.283
PM7_Global_Hardness_ev	5.1415
PM7_Global_Softness_ev	0.19449576971700866
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-1.285375
PM7_Electrophilicity_ev	1.7660587620344257
OPENEYE_Name	[(2~{R})-2,3-bis[[(~{Z})-tetradec-9-enoyl]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)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=C/CC
InChI	1/C49H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,10,14-19,23-24,28,30,46H,4-6,8-9,11-13,20-22,25-27,29,31-45H2,1-3H3
InChI_3D	1S/C49H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2/h7,10,14-19,23-24,28,30,46H,4-6,8-9,11-13,20-22,25-27,29,31-45H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,30-28-/t46-/m1/s1
AuxInfo	1/0/N:16,17,18,22,31,32,7,34,35,5,24,25,20,9,10,3,11,12,1,26,27,19,2,4,21,36,37,6,41,8,42,45,23,46,43,33,44,39,38,40,29,28,30,48,47,49,14,13,15,51,50,52,54,53,55/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;;s1s2;s3s5;s4s6;s7s16;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s23;s24s31;s25s32;s26;s27;s28s33;s29;s30;s36;s37;s39;s40;s41s43;s42s44;;;s47s48;d13;d14;d15;s13s47;s14s48;s15s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;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;/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;2,3.4641,0;20.5,2.5981,0;9.5,-7.4019,0;20,1.7321,0;8.634,-6.9019,0;7,3.4641,0;12,1.7321,0;8.634,1.0981,0;-2,-3.4641,0;24.5,2.5981,0;9.5,-11.4019,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;21.5,2.5981,0;9.5,-8.4019,0;19,1.7321,0;8.634,-5.9019,0;6,3.4641,0;13,1.7321,0;8.634,.0981,0;23.5,2.5981,0;9.5,-10.4019,0;4,3.4641,0;22.5,2.5981,0;9.5,-9.4019,0;18,1.7321,0;8.634,-4.9019,0;5,3.4641,0;14,1.7321,0;8.634,-.9019,0;17,1.7321,0;8.634,-3.9019,0;15,1.7321,0;8.634,-1.9019,0;16,1.7321,0;8.634,-2.9019,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;7.7679,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;9.5,1.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;20.25,3.0311,0;9.933,-7.1519,0;20.25,1.299,0;8.201,-7.1519,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;24.5,2.0981,0;24.5,3.0981,0;25,2.5981,0;9,-11.4019,0;10,-11.4019,0;9.5,-11.9019,0;-.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;3,2.9641,0;3,3.9641,0;21.5,2.0981,0;21.5,3.0981,0;9,-8.4019,0;10,-8.4019,0;19,2.2321,0;19,1.2321,0;9.134,-5.9019,0;8.134,-5.9019,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;8.134,.0981,0;9.134,.0981,0;23.5,3.0981,0;23.5,2.0981,0;10,-10.4019,0;9,-10.4019,0;4,2.9641,0;4,3.9641,0;22.5,2.0981,0;22.5,3.0981,0;9,-9.4019,0;10,-9.4019,0;18,2.2321,0;18,1.2321,0;9.134,-4.9019,0;8.134,-4.9019,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;8.134,-.9019,0;9.134,-.9019,0;17,2.2321,0;17,1.2321,0;9.134,-3.9019,0;8.134,-3.9019,0;15,1.2321,0;15,2.2321,0;8.134,-1.9019,0;9.134,-1.9019,0;16,2.2321,0;16,1.2321,0;9.134,-2.9019,0;8.134,-2.9019,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;
Duplicates	ChEBI185096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185096.sdf