CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183160 (98015)

Formula C₄₇H₈₄O₆

MW 745.18

InChIKey JZOOWMYOMPWBAD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 43

Unbranched_Chain 16

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 15.72

logP 14.1961

PSA 78.9

MR 230.476

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.79979

PM7_Total_Energy_ev -8682.33055

PM7_Electronic_Energy_ev -119473.07511

PM7_Dipole_Debye 1.70414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.769

PM7_COSMO_Area_square_ang 749.69

PM7_COSMO_Volue_cubic_ang 1164.34

PM7_Electron_Affinity_ev -0.769

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.363

PM7_Global_Hardness_ev 5.1815

PM7_Global_Softness_ev 0.1929943066679533

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.295375

PM7_Electrophilicity_ev 1.8788146530927337

OPENEYE_Name [(2~{R})-2-[(~{Z})-tetradec-9-enoyl]oxy-3-tridecanoyloxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC

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

InChI 1/C47H84O6/c1-4-7-10-13-16-19-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h13-14,16-17,22-23,44H,4-12,15,18-21,24-43H2,1-3H3

InChI_3D 1S/C47H84O6/c1-4-7-10-13-16-19-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h13-14,16-17,22-23,44H,4-12,15,18-21,24-43H2,1-3H3/b16-13-,17-14-,23-22-/t44-/m1/s1

AuxInfo 1/0/N:10,11,12,21,22,23,24,26,31,14,16,37,3,5,41,1,6,43,13,17,44,2,4,15,27,25,42,32,33,40,38,39,35,34,36,29,28,30,19,18,20,46,45,47,8,7,9,49,48,50,52,51,53/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14s21;s15;s16s22;s17;s18;s19;s20;s23;s25;s27;s28;s29;s30;s31;s32s34;s33s36;s35;s37;s40;s41;s42s43;;;s45s46;d7;d8;d9;s7s45;s8s46;s9s47;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,13.4641,0;9.134,12.9641,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;1.5,-4.3301,0;10,17.4641,0;24.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,14.4641,0;9.134,11.9641,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;1,-3.4641,0;10,16.4641,0;23.5,4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,15.4641,0;9.134,10.9641,0;5.5,2.5981,0;14.5,4.3301,0;9.134,6.9641,0;22.5,4.3301,0;2.5,2.5981,0;9.134,9.9641,0;4.5,2.5981,0;15.5,4.3301,0;9.134,7.9641,0;21.5,4.3301,0;3.5,2.5981,0;9.134,8.9641,0;16.5,4.3301,0;20.5,4.3301,0;17.5,4.3301,0;19.5,4.3301,0;18.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.732,0;12,5.1961,0;8.268,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,13.2141,0;8.701,13.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.5,17.4641,0;10.5,17.4641,0;10,17.9641,0;24.5,4.8301,0;24.5,3.8301,0;25,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;9.5,14.4641,0;10.5,14.4641,0;9.634,11.9641,0;8.634,11.9641,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,16.4641,0;9.5,16.4641,0;23.5,3.8301,0;23.5,4.8301,0;.933,-2.3481,0;.067,-2.8481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,15.4641,0;10.5,15.4641,0;9.634,10.9641,0;8.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;22.5,3.8301,0;22.5,4.8301,0;2.5,3.0981,0;2.5,2.0981,0;9.634,9.9641,0;8.634,9.9641,0;4.5,2.0981,0;4.5,3.0981,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;21.5,3.8301,0;21.5,4.8301,0;3.5,3.0981,0;3.5,2.0981,0;9.634,8.9641,0;8.634,8.9641,0;16.5,4.8301,0;16.5,3.8301,0;20.5,3.8301,0;20.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;19.5,3.8301,0;19.5,4.8301,0;18.5,4.8301,0;18.5,3.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;

Duplicates ChEBI183160

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183160.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183160.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183160.sdf

Formula	C₄₇H₈₄O₆
MW	745.18
InChIKey	JZOOWMYOMPWBAD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	43
Unbranched_Chain	16
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	15.72
logP	14.1961
PSA	78.9
MR	230.476
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.79979
PM7_Total_Energy_ev	-8682.33055
PM7_Electronic_Energy_ev	-119473.07511
PM7_Dipole_Debye	1.70414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.769
PM7_COSMO_Area_square_ang	749.69
PM7_COSMO_Volue_cubic_ang	1164.34
PM7_Electron_Affinity_ev	-0.769
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.363
PM7_Global_Hardness_ev	5.1815
PM7_Global_Softness_ev	0.1929943066679533
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.295375
PM7_Electrophilicity_ev	1.8788146530927337
OPENEYE_Name	[(2~{R})-2-[(~{Z})-tetradec-9-enoyl]oxy-3-tridecanoyloxy-propyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI	1/C47H84O6/c1-4-7-10-13-16-19-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h13-14,16-17,22-23,44H,4-12,15,18-21,24-43H2,1-3H3
InChI_3D	1S/C47H84O6/c1-4-7-10-13-16-19-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h13-14,16-17,22-23,44H,4-12,15,18-21,24-43H2,1-3H3/b16-13-,17-14-,23-22-/t44-/m1/s1
AuxInfo	1/0/N:10,11,12,21,22,23,24,26,31,14,16,37,3,5,41,1,6,43,13,17,44,2,4,15,27,25,42,32,33,40,38,39,35,34,36,29,28,30,19,18,20,46,45,47,8,7,9,49,48,50,52,51,53/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14s21;s15;s16s22;s17;s18;s19;s20;s23;s25;s27;s28;s29;s30;s31;s32s34;s33s36;s35;s37;s40;s41;s42s43;;;s45s46;d7;d8;d9;s7s45;s8s46;s9s47;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;10,13.4641,0;9.134,12.9641,0;7.5,2.5981,0;12.5,4.3301,0;9.134,4.9641,0;1.5,-4.3301,0;10,17.4641,0;24.5,4.3301,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,14.4641,0;9.134,11.9641,0;6.5,2.5981,0;13.5,4.3301,0;9.134,5.9641,0;1,-3.4641,0;10,16.4641,0;23.5,4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,15.4641,0;9.134,10.9641,0;5.5,2.5981,0;14.5,4.3301,0;9.134,6.9641,0;22.5,4.3301,0;2.5,2.5981,0;9.134,9.9641,0;4.5,2.5981,0;15.5,4.3301,0;9.134,7.9641,0;21.5,4.3301,0;3.5,2.5981,0;9.134,8.9641,0;16.5,4.3301,0;20.5,4.3301,0;17.5,4.3301,0;19.5,4.3301,0;18.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.732,0;12,5.1961,0;8.268,4.4641,0;8,3.4641,0;12,3.4641,0;10,4.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,13.2141,0;8.701,13.2141,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.5,17.4641,0;10.5,17.4641,0;10,17.9641,0;24.5,4.8301,0;24.5,3.8301,0;25,4.3301,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,3.0981,0;.5,2.0981,0;9.5,14.4641,0;10.5,14.4641,0;9.634,11.9641,0;8.634,11.9641,0;6.5,2.0981,0;6.5,3.0981,0;13.5,4.8301,0;13.5,3.8301,0;8.634,5.9641,0;9.634,5.9641,0;1.433,-3.2141,0;.567,-3.7141,0;10.5,16.4641,0;9.5,16.4641,0;23.5,3.8301,0;23.5,4.8301,0;.933,-2.3481,0;.067,-2.8481,0;1.5,3.0981,0;1.5,2.0981,0;9.5,15.4641,0;10.5,15.4641,0;9.634,10.9641,0;8.634,10.9641,0;5.5,2.0981,0;5.5,3.0981,0;14.5,4.8301,0;14.5,3.8301,0;8.634,6.9641,0;9.634,6.9641,0;22.5,3.8301,0;22.5,4.8301,0;2.5,3.0981,0;2.5,2.0981,0;9.634,9.9641,0;8.634,9.9641,0;4.5,2.0981,0;4.5,3.0981,0;15.5,4.8301,0;15.5,3.8301,0;8.634,7.9641,0;9.634,7.9641,0;21.5,3.8301,0;21.5,4.8301,0;3.5,3.0981,0;3.5,2.0981,0;9.634,8.9641,0;8.634,8.9641,0;16.5,4.8301,0;16.5,3.8301,0;20.5,3.8301,0;20.5,4.8301,0;17.5,4.8301,0;17.5,3.8301,0;19.5,3.8301,0;19.5,4.8301,0;18.5,4.8301,0;18.5,3.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;
Duplicates	ChEBI183160
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183160.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183160.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183160.sdf