CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180732_s0 (96518)

Formula C₃₉H₆₆O₅

MW 614.95

InChIKey IAFKLCDFTGOUGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 109

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.88

logP 10.8367

PSA 72.83

MR 190.949

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.1118

PM7_Total_Energy_ev -7158.75113

PM7_Electronic_Energy_ev -86259.07148

PM7_Dipole_Debye 4.47283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 652.55

PM7_COSMO_Volue_cubic_ang 935.43

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 10.356

PM7_Global_Hardness_ev 5.178

PM7_Global_Softness_ev 0.19312475859405176

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.2945

PM7_Electrophilicity_ev 1.8524913093858633

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)O

InChI 1/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3

InChI_3D 1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t37-/m0/s1

AuxInfo 1/0/N:13,14,18,24,7,30,5,34,16,36,3,32,1,27,15,21,2,10,4,9,17,20,6,26,8,31,19,35,25,33,28,29,22,23,37,38,39,11,12,42,40,41,43,44/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22s25;s23;s24;s26;s27;s29;s30;s31s33;s32s34;;;s37s38;d11;d12;s39;s11s37;s12s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s42;/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;20,1.7321,0;20.5,2.5981,0;7,3.4641,0;12,1.7321,0;-2,-3.4641,0;28.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;19,1.7321,0;21.5,2.5981,0;6,3.4641,0;13,1.7321,0;27.5,2.5981,0;4,3.4641,0;18,1.7321,0;22.5,2.5981,0;5,3.4641,0;14,1.7321,0;26.5,2.5981,0;17,1.7321,0;23.5,2.5981,0;15,1.7321,0;25.5,2.5981,0;16,1.7321,0;24.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;9.5,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;.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;20.25,1.299,0;20.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;28.5,2.0981,0;28.5,3.0981,0;29,2.5981,0;-.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;3,2.9641,0;3,3.9641,0;19,2.2321,0;19,1.2321,0;21.5,2.0981,0;21.5,3.0981,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;27.5,3.0981,0;27.5,2.0981,0;4,2.9641,0;4,3.9641,0;18,2.2321,0;18,1.2321,0;22.5,2.0981,0;22.5,3.0981,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;26.5,3.0981,0;26.5,2.0981,0;17,2.2321,0;17,1.2321,0;23.5,2.0981,0;23.5,3.0981,0;15,1.2321,0;15,2.2321,0;25.5,3.0981,0;25.5,2.0981,0;16,2.2321,0;16,1.2321,0;24.5,2.0981,0;24.5,3.0981,0;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;9.067,1.3481,0;

Duplicates ChEBI180732_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180732_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180732_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180732_s0.sdf

Formula	C₃₉H₆₆O₅
MW	614.95
InChIKey	IAFKLCDFTGOUGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	109
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.88
logP	10.8367
PSA	72.83
MR	190.949
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.1118
PM7_Total_Energy_ev	-7158.75113
PM7_Electronic_Energy_ev	-86259.07148
PM7_Dipole_Debye	4.47283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	652.55
PM7_COSMO_Volue_cubic_ang	935.43
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	10.356
PM7_Global_Hardness_ev	5.178
PM7_Global_Softness_ev	0.19312475859405176
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.2945
PM7_Electrophilicity_ev	1.8524913093858633
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3
InChI_3D	1S/C39H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,37,40H,3-4,6,8-10,12,14-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,19-17-,20-18-,25-23-/t37-/m0/s1
AuxInfo	1/0/N:13,14,18,24,7,30,5,34,16,36,3,32,1,27,15,21,2,10,4,9,17,20,6,26,8,31,19,35,25,33,28,29,22,23,37,38,39,11,12,42,40,41,43,44/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22s25;s23;s24;s26;s27;s29;s30;s31s33;s32s34;;;s37s38;d11;d12;s39;s11s37;s12s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s42;/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;20,1.7321,0;20.5,2.5981,0;7,3.4641,0;12,1.7321,0;-2,-3.4641,0;28.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;19,1.7321,0;21.5,2.5981,0;6,3.4641,0;13,1.7321,0;27.5,2.5981,0;4,3.4641,0;18,1.7321,0;22.5,2.5981,0;5,3.4641,0;14,1.7321,0;26.5,2.5981,0;17,1.7321,0;23.5,2.5981,0;15,1.7321,0;25.5,2.5981,0;16,1.7321,0;24.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;9.5,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;.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;20.25,1.299,0;20.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;28.5,2.0981,0;28.5,3.0981,0;29,2.5981,0;-.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;3,2.9641,0;3,3.9641,0;19,2.2321,0;19,1.2321,0;21.5,2.0981,0;21.5,3.0981,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;27.5,3.0981,0;27.5,2.0981,0;4,2.9641,0;4,3.9641,0;18,2.2321,0;18,1.2321,0;22.5,2.0981,0;22.5,3.0981,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;26.5,3.0981,0;26.5,2.0981,0;17,2.2321,0;17,1.2321,0;23.5,2.0981,0;23.5,3.0981,0;15,1.2321,0;15,2.2321,0;25.5,3.0981,0;25.5,2.0981,0;16,2.2321,0;16,1.2321,0;24.5,2.0981,0;24.5,3.0981,0;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;9.067,1.3481,0;
Duplicates	ChEBI180732_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180732_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180732_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180732_s0.sdf