CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182800_s0 (97764)

Formula C₄₅H₈₂O₆

MW 719.14

InChIKey ZLFZRYIAWSHWJZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 132

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 15.79

logP 13.6399

PSA 78.9

MR 221.336

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.25361

PM7_Total_Energy_ev -8410.17629

PM7_Electronic_Energy_ev -111689.4577

PM7_Dipole_Debye 5.66676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 759.65

PM7_COSMO_Volue_cubic_ang 1085.61

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 10.581

PM7_Global_Hardness_ev 5.2905

PM7_Global_Softness_ev 0.18901805122389187

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.322625

PM7_Electrophilicity_ev 1.891333734996692

OPENEYE_Name [(2~{S})-2,3-di(dodecanoyloxy)propyl] (4~{Z},7~{Z})-octadeca-4,7-dienoate

SMILES C(=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=C/C/C=CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC

InChI 1/C45H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h23-24,29,32,42H,4-22,25-28,30-31,33-41H2,1-3H3

InChI_3D 1S/C45H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h23-24,29,32,42H,4-22,25-28,30-31,33-41H2,1-3H3/b24-23-,32-29-/t42-/m0/s1

AuxInfo 1/0/N:8,9,10,17,18,19,23,24,25,29,30,31,35,36,37,38,41,42,32,26,20,13,4,2,39,40,11,33,1,34,27,3,28,21,12,22,15,14,16,44,43,45,6,5,7,47,46,48,50,49,51/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5s12;s6;s7;s8;s9;s10;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33;s34;s36s39;s37s40;;;s43s44;d5;d6;d7;s5s43;s6s44;s7s45;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;5,0,0;3.866,-3.2321,0;-5.5,11.2583,0;10.5,9.5263,0;13.3923,-8.7321,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-2.5981,0;5.5,.866,0;4.732,-3.7321,0;-5,10.3923,0;10,8.6603,0;12.5263,-8.2321,0;-1.5,4.3301,0;6,1.7321,0;5.5981,-4.2321,0;-4.5,9.5263,0;9.5,7.7942,0;11.6603,-7.7321,0;-2,5.1962,0;6.5,2.5981,0;6.4641,-4.7321,0;-4,8.6603,0;9,6.9282,0;10.7942,-7.2321,0;-2.5,6.0622,0;7,3.4641,0;7.3301,-5.2321,0;-3.5,7.7942,0;8.5,6.0622,0;9.9282,-6.7321,0;-3,6.9282,0;7.5,4.3301,0;8.1962,-5.7321,0;8,5.1962,0;9.0622,-6.2321,0;2.5,-2.5981,0;3.5,-.866,0;3,-1.7321,0;.5,-4.3301,0;5.5,-.866,0;3,-3.7321,0;2,-3.4641,0;4,0,0;3.866,-2.2321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.933,11.0083,0;-5.067,11.5083,0;-5.75,11.6913,0;10.933,9.2763,0;10.067,9.7763,0;10.75,9.9593,0;13.1423,-9.1651,0;13.6423,-8.299,0;13.8253,-8.9821,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;5.933,.616,0;5.067,1.116,0;4.482,-4.1651,0;4.982,-3.299,0;-4.567,10.6423,0;-5.433,10.1423,0;9.567,8.9103,0;10.433,8.4103,0;12.7763,-7.799,0;12.2763,-8.6651,0;-1.933,4.0801,0;-1.067,4.5801,0;6.433,1.4821,0;5.567,1.9821,0;5.3481,-4.6651,0;5.8481,-3.799,0;-4.067,9.7763,0;-4.933,9.2763,0;9.067,8.0442,0;9.933,7.5442,0;11.9103,-7.299,0;11.4103,-8.1651,0;-2.433,4.9462,0;-1.567,5.4462,0;6.933,2.3481,0;6.067,2.8481,0;6.2141,-5.1651,0;6.7141,-4.299,0;-3.567,8.9103,0;-4.433,8.4103,0;8.567,7.1782,0;9.433,6.6782,0;11.0442,-6.799,0;10.5442,-7.6651,0;-2.933,5.8122,0;-2.067,6.3122,0;7.433,3.2141,0;6.567,3.7141,0;7.0801,-5.6651,0;7.5801,-4.799,0;-3.067,8.0442,0;-3.933,7.5442,0;8.067,6.3122,0;8.933,5.8122,0;10.1782,-6.299,0;9.6782,-7.1651,0;-3.433,6.6782,0;-2.567,7.1782,0;7.933,4.0801,0;7.067,4.5801,0;7.9462,-6.1651,0;8.4462,-5.299,0;7.567,5.4462,0;8.433,4.9462,0;9.3122,-5.799,0;8.8122,-6.6651,0;2.067,-2.3481,0;2.933,-2.8481,0;3.933,-1.116,0;3.067,-.616,0;2.567,-1.4821,0;

Duplicates ChEBI182800_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182800_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182800_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182800_s0.sdf

Formula	C₄₅H₈₂O₆
MW	719.14
InChIKey	ZLFZRYIAWSHWJZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	132
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	15.79
logP	13.6399
PSA	78.9
MR	221.336
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.25361
PM7_Total_Energy_ev	-8410.17629
PM7_Electronic_Energy_ev	-111689.4577
PM7_Dipole_Debye	5.66676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	759.65
PM7_COSMO_Volue_cubic_ang	1085.61
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	10.581
PM7_Global_Hardness_ev	5.2905
PM7_Global_Softness_ev	0.18901805122389187
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.322625
PM7_Electrophilicity_ev	1.891333734996692
OPENEYE_Name	[(2~{S})-2,3-di(dodecanoyloxy)propyl] (4~{Z},7~{Z})-octadeca-4,7-dienoate
SMILES	C(=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/C/C=CCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI	1/C45H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h23-24,29,32,42H,4-22,25-28,30-31,33-41H2,1-3H3
InChI_3D	1S/C45H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h23-24,29,32,42H,4-22,25-28,30-31,33-41H2,1-3H3/b24-23-,32-29-/t42-/m0/s1
AuxInfo	1/0/N:8,9,10,17,18,19,23,24,25,29,30,31,35,36,37,38,41,42,32,26,20,13,4,2,39,40,11,33,1,34,27,3,28,21,12,22,15,14,16,44,43,45,6,5,7,47,46,48,50,49,51/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5s12;s6;s7;s8;s9;s10;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s35;s33;s34;s36s39;s37s40;;;s43s44;d5;d6;d7;s5s43;s6s44;s7s45;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1,-3.4641,0;5,0,0;3.866,-3.2321,0;-5.5,11.2583,0;10.5,9.5263,0;13.3923,-8.7321,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-2.5981,0;5.5,.866,0;4.732,-3.7321,0;-5,10.3923,0;10,8.6603,0;12.5263,-8.2321,0;-1.5,4.3301,0;6,1.7321,0;5.5981,-4.2321,0;-4.5,9.5263,0;9.5,7.7942,0;11.6603,-7.7321,0;-2,5.1962,0;6.5,2.5981,0;6.4641,-4.7321,0;-4,8.6603,0;9,6.9282,0;10.7942,-7.2321,0;-2.5,6.0622,0;7,3.4641,0;7.3301,-5.2321,0;-3.5,7.7942,0;8.5,6.0622,0;9.9282,-6.7321,0;-3,6.9282,0;7.5,4.3301,0;8.1962,-5.7321,0;8,5.1962,0;9.0622,-6.2321,0;2.5,-2.5981,0;3.5,-.866,0;3,-1.7321,0;.5,-4.3301,0;5.5,-.866,0;3,-3.7321,0;2,-3.4641,0;4,0,0;3.866,-2.2321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.933,11.0083,0;-5.067,11.5083,0;-5.75,11.6913,0;10.933,9.2763,0;10.067,9.7763,0;10.75,9.9593,0;13.1423,-9.1651,0;13.6423,-8.299,0;13.8253,-8.9821,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-2.8481,0;.933,-2.3481,0;5.933,.616,0;5.067,1.116,0;4.482,-4.1651,0;4.982,-3.299,0;-4.567,10.6423,0;-5.433,10.1423,0;9.567,8.9103,0;10.433,8.4103,0;12.7763,-7.799,0;12.2763,-8.6651,0;-1.933,4.0801,0;-1.067,4.5801,0;6.433,1.4821,0;5.567,1.9821,0;5.3481,-4.6651,0;5.8481,-3.799,0;-4.067,9.7763,0;-4.933,9.2763,0;9.067,8.0442,0;9.933,7.5442,0;11.9103,-7.299,0;11.4103,-8.1651,0;-2.433,4.9462,0;-1.567,5.4462,0;6.933,2.3481,0;6.067,2.8481,0;6.2141,-5.1651,0;6.7141,-4.299,0;-3.567,8.9103,0;-4.433,8.4103,0;8.567,7.1782,0;9.433,6.6782,0;11.0442,-6.799,0;10.5442,-7.6651,0;-2.933,5.8122,0;-2.067,6.3122,0;7.433,3.2141,0;6.567,3.7141,0;7.0801,-5.6651,0;7.5801,-4.799,0;-3.067,8.0442,0;-3.933,7.5442,0;8.067,6.3122,0;8.933,5.8122,0;10.1782,-6.299,0;9.6782,-7.1651,0;-3.433,6.6782,0;-2.567,7.1782,0;7.933,4.0801,0;7.067,4.5801,0;7.9462,-6.1651,0;8.4462,-5.299,0;7.567,5.4462,0;8.433,4.9462,0;9.3122,-5.799,0;8.8122,-6.6651,0;2.067,-2.3481,0;2.933,-2.8481,0;3.933,-1.116,0;3.067,-.616,0;2.567,-1.4821,0;
Duplicates	ChEBI182800_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182800_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182800_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182800_s0.sdf