CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189618 (103813)

Formula C₄₉H₈₆O₆

MW 771.21

InChIKey LUMJHSXYRIOCEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 140

Rotat_Bonds 44

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 16.46

logP 14.7523

PSA 78.9

MR 239.616

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.78552

PM7_Total_Energy_ev -8954.50876

PM7_Electronic_Energy_ev -125569.17247

PM7_Dipole_Debye 3.21199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.809

PM7_COSMO_Area_square_ang 775.78

PM7_COSMO_Volue_cubic_ang 1182.77

PM7_Electron_Affinity_ev -0.809

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 1.7644828316555368

OPENEYE_Name [(2~{R})-2,3-di(dodecanoyloxy)propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C49H86O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h16,19,21-22,24-25,27-28,46H,4-15,17-18,20,23,26,29-45H2,1-3H3

InChI_3D 1S/C49H86O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h16,19,21-22,24-25,27-28,46H,4-15,17-18,20,23,26,29-45H2,1-3H3/b19-16-,22-21-,25-24-,28-27-/t46-/m1/s1

AuxInfo 1/0/N:12,13,14,23,24,25,31,32,33,26,37,38,18,41,42,7,45,46,5,16,3,1,15,2,4,17,6,8,43,44,19,39,27,40,35,34,36,29,28,30,21,20,22,48,47,49,10,9,11,51,50,52,54,53,55/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23s26;s24;s25;s27s28;s29;s30;s32;s33;s35;s36;s37;s38;s39;s40;s41s43;s42s44;;;s47s48;d9;d10;d11;s9s47;s10s48;s11s49;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;8,1.7321,0;13,3.4641,0;9.634,4.0981,0;-.5,-6.0622,0;24,3.4641,0;9.634,15.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.7321,0;14,3.4641,0;9.634,5.0981,0;-1,-5.1962,0;23,3.4641,0;9.634,14.0981,0;-2,-3.4641,0;4,1.7321,0;6,1.7321,0;15,3.4641,0;9.634,6.0981,0;-1.5,-4.3301,0;22,3.4641,0;9.634,13.0981,0;5,1.7321,0;16,3.4641,0;9.634,7.0981,0;21,3.4641,0;9.634,12.0981,0;17,3.4641,0;9.634,8.0981,0;20,3.4641,0;9.634,11.0981,0;18,3.4641,0;9.634,9.0981,0;19,3.4641,0;9.634,10.0981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,.866,0;12.5,4.3301,0;8.768,3.5981,0;8.5,2.5981,0;12.5,2.5981,0;10.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;24,3.9641,0;24,2.9641,0;24.5,3.4641,0;9.134,15.0981,0;10.134,15.0981,0;9.634,15.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.2321,0;7,2.2321,0;14,3.9641,0;14,2.9641,0;9.134,5.0981,0;10.134,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;23,2.9641,0;23,3.9641,0;10.134,14.0981,0;9.134,14.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.2321,0;6,2.2321,0;15,3.9641,0;15,2.9641,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;22,2.9641,0;22,3.9641,0;10.134,13.0981,0;9.134,13.0981,0;5,2.2321,0;5,1.2321,0;16,3.9641,0;16,2.9641,0;9.134,7.0981,0;10.134,7.0981,0;21,2.9641,0;21,3.9641,0;10.134,12.0981,0;9.134,12.0981,0;17,3.9641,0;17,2.9641,0;9.134,8.0981,0;10.134,8.0981,0;20,2.9641,0;20,3.9641,0;10.134,11.0981,0;9.134,11.0981,0;18,3.9641,0;18,2.9641,0;9.134,9.0981,0;10.134,9.0981,0;19,2.9641,0;19,3.9641,0;10.134,10.0981,0;9.134,10.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;10.5,2.0981,0;

Duplicates ChEBI189618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189618.sdf

Formula	C₄₉H₈₆O₆
MW	771.21
InChIKey	LUMJHSXYRIOCEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	140
Rotat_Bonds	44
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	16.46
logP	14.7523
PSA	78.9
MR	239.616
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.78552
PM7_Total_Energy_ev	-8954.50876
PM7_Electronic_Energy_ev	-125569.17247
PM7_Dipole_Debye	3.21199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.809
PM7_COSMO_Area_square_ang	775.78
PM7_COSMO_Volue_cubic_ang	1182.77
PM7_Electron_Affinity_ev	-0.809
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	1.7644828316555368
OPENEYE_Name	[(2~{R})-2,3-di(dodecanoyloxy)propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C49H86O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h16,19,21-22,24-25,27-28,46H,4-15,17-18,20,23,26,29-45H2,1-3H3
InChI_3D	1S/C49H86O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h16,19,21-22,24-25,27-28,46H,4-15,17-18,20,23,26,29-45H2,1-3H3/b19-16-,22-21-,25-24-,28-27-/t46-/m1/s1
AuxInfo	1/0/N:12,13,14,23,24,25,31,32,33,26,37,38,18,41,42,7,45,46,5,16,3,1,15,2,4,17,6,8,43,44,19,39,27,40,35,34,36,29,28,30,21,20,22,48,47,49,10,9,11,51,50,52,54,53,55/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23s26;s24;s25;s27s28;s29;s30;s32;s33;s35;s36;s37;s38;s39;s40;s41s43;s42s44;;;s47s48;d9;d10;d11;s9s47;s10s48;s11s49;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;8,1.7321,0;13,3.4641,0;9.634,4.0981,0;-.5,-6.0622,0;24,3.4641,0;9.634,15.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.7321,0;14,3.4641,0;9.634,5.0981,0;-1,-5.1962,0;23,3.4641,0;9.634,14.0981,0;-2,-3.4641,0;4,1.7321,0;6,1.7321,0;15,3.4641,0;9.634,6.0981,0;-1.5,-4.3301,0;22,3.4641,0;9.634,13.0981,0;5,1.7321,0;16,3.4641,0;9.634,7.0981,0;21,3.4641,0;9.634,12.0981,0;17,3.4641,0;9.634,8.0981,0;20,3.4641,0;9.634,11.0981,0;18,3.4641,0;9.634,9.0981,0;19,3.4641,0;9.634,10.0981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;8.5,.866,0;12.5,4.3301,0;8.768,3.5981,0;8.5,2.5981,0;12.5,2.5981,0;10.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;24,3.9641,0;24,2.9641,0;24.5,3.4641,0;9.134,15.0981,0;10.134,15.0981,0;9.634,15.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.2321,0;7,2.2321,0;14,3.9641,0;14,2.9641,0;9.134,5.0981,0;10.134,5.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;23,2.9641,0;23,3.9641,0;10.134,14.0981,0;9.134,14.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.2321,0;6,2.2321,0;15,3.9641,0;15,2.9641,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;22,2.9641,0;22,3.9641,0;10.134,13.0981,0;9.134,13.0981,0;5,2.2321,0;5,1.2321,0;16,3.9641,0;16,2.9641,0;9.134,7.0981,0;10.134,7.0981,0;21,2.9641,0;21,3.9641,0;10.134,12.0981,0;9.134,12.0981,0;17,3.9641,0;17,2.9641,0;9.134,8.0981,0;10.134,8.0981,0;20,2.9641,0;20,3.9641,0;10.134,11.0981,0;9.134,11.0981,0;18,3.9641,0;18,2.9641,0;9.134,9.0981,0;10.134,9.0981,0;19,2.9641,0;19,3.9641,0;10.134,10.0981,0;9.134,10.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;10.5,2.0981,0;
Duplicates	ChEBI189618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189618.sdf