CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194142_s0 (107458)

Formula C₃₆H₆₅O₄

MW 561.91

InChIKey LRKBHXWTBBPDIN-NPRBNJGWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 106

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 13.28

logP 11.6677

PSA 63.6

MR 177.275

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.73088

PM7_Total_Energy_ev -6485.49849

PM7_Electronic_Energy_ev -73299.83715

PM7_Dipole_Debye 31.12549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.564

PM7_LUMO_Energy_ev 2.599

PM7_COSMO_Area_square_ang 615.35

PM7_COSMO_Volue_cubic_ang 857.63

PM7_Electron_Affinity_ev -2.599

PM7_Ionization_Energy_ev 4.564

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -0.9825

PM7_Electronigativity_ev 0.9825

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 0.13476284378053888

OPENEYE_Name (9~{S})-9-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxyoctadecanoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC

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

InChI 1/C36H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h11-12,14-15,34H,3-10,13,16-33H2,1-2H3,(H,37,38)/p-1/fC36H65O4/q-1

InChI_3D 1S/C36H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h11-12,14-15,34H,3-10,13,16-33H2,1-2H3,(H,37,38)/b12-11-,15-14-/t34-/m0/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,1,9,2,4,11,17,22,29,26,27,31,30,23,24,33,32,18,19,35,34,12,13,36,5,6,37,38,39,40/E:(37,38)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s28;s27;s29;s30;s31;s32;s33;s34s35;s5;d5;d6;s6s36;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;16,2.7321,0;7.5,2.5981,0;2,-5.1962,0;9,-7.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;15,2.7321,0;6.5,2.5981,0;1.5,-4.3301,0;9,-6.2679,0;.5,-2.5981,0;1.5,2.5981,0;14,2.7321,0;5.5,2.5981,0;1,-3.4641,0;9,-5.2679,0;2.5,2.5981,0;13,2.7321,0;4.5,2.5981,0;9,-4.2679,0;3.5,2.5981,0;12,2.7321,0;9,-3.2679,0;9,-2.2679,0;11,2.7321,0;9,-1.2679,0;10,2.7321,0;9,-.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;16.5,1.866,0;16.5,3.5981,0;8,3.4641,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.5,-7.2679,0;9.5,-7.2679,0;9,-7.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;15,3.2321,0;15,2.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.5,-6.2679,0;8.5,-6.2679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14,3.2321,0;14,2.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.5,-5.2679,0;8.5,-5.2679,0;2.5,2.0981,0;2.5,3.0981,0;13,3.2321,0;13,2.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.5,-4.2679,0;8.5,-4.2679,0;3.5,2.0981,0;3.5,3.0981,0;12,3.2321,0;12,2.2321,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,-2.2679,0;8.5,-2.2679,0;11,3.2321,0;11,2.2321,0;9.5,-1.2679,0;8.5,-1.2679,0;10,3.2321,0;10,2.2321,0;9.5,-.2679,0;8.5,-.2679,0;8.5,2.7321,0;9,3.2321,0;9.5,.7321,0;8.5,.7321,0;9.5,1.7321,0;

Duplicates ChEBI194142_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194142_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194142_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194142_s0.sdf

Formula	C₃₆H₆₅O₄
MW	561.91
InChIKey	LRKBHXWTBBPDIN-NPRBNJGWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	106
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	13.28
logP	11.6677
PSA	63.6
MR	177.275
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.73088
PM7_Total_Energy_ev	-6485.49849
PM7_Electronic_Energy_ev	-73299.83715
PM7_Dipole_Debye	31.12549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.564
PM7_LUMO_Energy_ev	2.599
PM7_COSMO_Area_square_ang	615.35
PM7_COSMO_Volue_cubic_ang	857.63
PM7_Electron_Affinity_ev	-2.599
PM7_Ionization_Energy_ev	4.564
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-0.9825
PM7_Electronigativity_ev	0.9825
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	0.13476284378053888
OPENEYE_Name	(9~{S})-9-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxyoctadecanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC
Canonical_SMILES	CCCCCCCCC[C@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CCCCCCCC(=O)O
InChI	1/C36H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h11-12,14-15,34H,3-10,13,16-33H2,1-2H3,(H,37,38)/p-1/fC36H65O4/q-1
InChI_3D	1S/C36H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h11-12,14-15,34H,3-10,13,16-33H2,1-2H3,(H,37,38)/b12-11-,15-14-/t34-/m0/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,1,9,2,4,11,17,22,29,26,27,31,30,23,24,33,32,18,19,35,34,12,13,36,5,6,37,38,39,40/E:(37,38)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s28;s27;s29;s30;s31;s32;s33;s34s35;s5;d5;d6;s6s36;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;16,2.7321,0;7.5,2.5981,0;2,-5.1962,0;9,-7.2679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;15,2.7321,0;6.5,2.5981,0;1.5,-4.3301,0;9,-6.2679,0;.5,-2.5981,0;1.5,2.5981,0;14,2.7321,0;5.5,2.5981,0;1,-3.4641,0;9,-5.2679,0;2.5,2.5981,0;13,2.7321,0;4.5,2.5981,0;9,-4.2679,0;3.5,2.5981,0;12,2.7321,0;9,-3.2679,0;9,-2.2679,0;11,2.7321,0;9,-1.2679,0;10,2.7321,0;9,-.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;16.5,1.866,0;16.5,3.5981,0;8,3.4641,0;8,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.5,-7.2679,0;9.5,-7.2679,0;9,-7.7679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;15,3.2321,0;15,2.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.5,-6.2679,0;8.5,-6.2679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;14,3.2321,0;14,2.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;9.5,-5.2679,0;8.5,-5.2679,0;2.5,2.0981,0;2.5,3.0981,0;13,3.2321,0;13,2.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.5,-4.2679,0;8.5,-4.2679,0;3.5,2.0981,0;3.5,3.0981,0;12,3.2321,0;12,2.2321,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,-2.2679,0;8.5,-2.2679,0;11,3.2321,0;11,2.2321,0;9.5,-1.2679,0;8.5,-1.2679,0;10,3.2321,0;10,2.2321,0;9.5,-.2679,0;8.5,-.2679,0;8.5,2.7321,0;9,3.2321,0;9.5,.7321,0;8.5,.7321,0;9.5,1.7321,0;
Duplicates	ChEBI194142_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194142_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194142_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194142_s0.sdf