CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185109 (99773)

Formula C₄₆H₈₆O₅

MW 719.18

InChIKey KTCAUOLRLFGKCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 44

Unbranched_Chain 23

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 16.71

logP 14.2394

PSA 72.83

MR 226.02

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.31273

PM7_Total_Energy_ev -8291.70189

PM7_Electronic_Energy_ev -112857.43725

PM7_Dipole_Debye 2.56684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 745.8

PM7_COSMO_Volue_cubic_ang 1104.94

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 10.377

PM7_Global_Hardness_ev 5.1885

PM7_Global_Softness_ev 0.19273393080851883

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -1.297125

PM7_Electrophilicity_ev 1.8771304085959333

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] tetracosanoate

SMILES C(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O

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

InChI 1/C46H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,44,47H,3-13,15,17-19,21-25,27-43H2,1-2H3

InChI_3D 1S/C46H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,44,47H,3-13,15,17-19,21-25,27-43H2,1-2H3/b16-14-,26-20-/t44-/m0/s1

AuxInfo 1/0/N:8,7,15,14,21,20,26,22,29,16,31,10,33,3,35,1,37,9,39,2,41,43,42,40,38,4,36,11,34,17,32,23,30,27,28,24,25,18,19,12,13,44,45,46,5,6,49,47,48,50,51/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s21;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d5;d6;s46;s5s44;s6s45;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;12.5,.866,0;-6.5,-.866,0;35.5,.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;6.5,2.5981,0;13.5,.866,0;-5.5,-.866,0;34.5,.866,0;-2.5,-.866,0;1.5,2.5981,0;5.5,2.5981,0;14.5,.866,0;-4.5,-.866,0;33.5,.866,0;-3.5,-.866,0;2.5,2.5981,0;4.5,2.5981,0;15.5,.866,0;32.5,.866,0;3.5,2.5981,0;16.5,.866,0;31.5,.866,0;17.5,.866,0;30.5,.866,0;18.5,.866,0;29.5,.866,0;19.5,.866,0;28.5,.866,0;20.5,.866,0;27.5,.866,0;21.5,.866,0;26.5,.866,0;22.5,.866,0;25.5,.866,0;23.5,.866,0;24.5,.866,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;12,0,0;10,.7321,0;8,1.7321,0;12,1.7321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;35.5,.366,0;35.5,1.366,0;36,.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.5,.366,0;13.5,1.366,0;-5.5,-1.366,0;-5.5,-.366,0;34.5,1.366,0;34.5,.366,0;-2.5,-.366,0;-2.5,-1.366,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;14.5,.366,0;14.5,1.366,0;-4.5,-1.366,0;-4.5,-.366,0;33.5,1.366,0;33.5,.366,0;-3.5,-.366,0;-3.5,-1.366,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;15.5,.366,0;15.5,1.366,0;32.5,1.366,0;32.5,.366,0;3.5,2.0981,0;3.5,3.0981,0;16.5,.366,0;16.5,1.366,0;31.5,1.366,0;31.5,.366,0;17.5,.366,0;17.5,1.366,0;30.5,1.366,0;30.5,.366,0;18.5,.366,0;18.5,1.366,0;29.5,1.366,0;29.5,.366,0;19.5,.366,0;19.5,1.366,0;28.5,1.366,0;28.5,.366,0;20.5,.366,0;20.5,1.366,0;27.5,1.366,0;27.5,.366,0;21.5,.366,0;21.5,1.366,0;26.5,1.366,0;26.5,.366,0;22.5,.366,0;22.5,1.366,0;25.5,1.366,0;25.5,.366,0;23.5,.366,0;23.5,1.366,0;24.5,1.366,0;24.5,.366,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;9.567,.4821,0;

Duplicates ChEBI185109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185109.sdf

Formula	C₄₆H₈₆O₅
MW	719.18
InChIKey	KTCAUOLRLFGKCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	44
Unbranched_Chain	23
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	16.71
logP	14.2394
PSA	72.83
MR	226.02
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.31273
PM7_Total_Energy_ev	-8291.70189
PM7_Electronic_Energy_ev	-112857.43725
PM7_Dipole_Debye	2.56684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	745.8
PM7_COSMO_Volue_cubic_ang	1104.94
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	10.377
PM7_Global_Hardness_ev	5.1885
PM7_Global_Softness_ev	0.19273393080851883
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-1.297125
PM7_Electrophilicity_ev	1.8771304085959333
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] tetracosanoate
SMILES	C(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCCC)O
InChI	1/C46H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,44,47H,3-13,15,17-19,21-25,27-43H2,1-2H3
InChI_3D	1S/C46H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h14,16,20,26,44,47H,3-13,15,17-19,21-25,27-43H2,1-2H3/b16-14-,26-20-/t44-/m0/s1
AuxInfo	1/0/N:8,7,15,14,21,20,26,22,29,16,31,10,33,3,35,1,37,9,39,2,41,43,42,40,38,4,36,11,34,17,32,23,30,27,28,24,25,18,19,12,13,44,45,46,5,6,49,47,48,50,51/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s21;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d5;d6;s46;s5s44;s6s45;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;12.5,.866,0;-6.5,-.866,0;35.5,.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;6.5,2.5981,0;13.5,.866,0;-5.5,-.866,0;34.5,.866,0;-2.5,-.866,0;1.5,2.5981,0;5.5,2.5981,0;14.5,.866,0;-4.5,-.866,0;33.5,.866,0;-3.5,-.866,0;2.5,2.5981,0;4.5,2.5981,0;15.5,.866,0;32.5,.866,0;3.5,2.5981,0;16.5,.866,0;31.5,.866,0;17.5,.866,0;30.5,.866,0;18.5,.866,0;29.5,.866,0;19.5,.866,0;28.5,.866,0;20.5,.866,0;27.5,.866,0;21.5,.866,0;26.5,.866,0;22.5,.866,0;25.5,.866,0;23.5,.866,0;24.5,.866,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;12,0,0;10,.7321,0;8,1.7321,0;12,1.7321,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;35.5,.366,0;35.5,1.366,0;36,.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.5,.366,0;13.5,1.366,0;-5.5,-1.366,0;-5.5,-.366,0;34.5,1.366,0;34.5,.366,0;-2.5,-.366,0;-2.5,-1.366,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;14.5,.366,0;14.5,1.366,0;-4.5,-1.366,0;-4.5,-.366,0;33.5,1.366,0;33.5,.366,0;-3.5,-.366,0;-3.5,-1.366,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;15.5,.366,0;15.5,1.366,0;32.5,1.366,0;32.5,.366,0;3.5,2.0981,0;3.5,3.0981,0;16.5,.366,0;16.5,1.366,0;31.5,1.366,0;31.5,.366,0;17.5,.366,0;17.5,1.366,0;30.5,1.366,0;30.5,.366,0;18.5,.366,0;18.5,1.366,0;29.5,1.366,0;29.5,.366,0;19.5,.366,0;19.5,1.366,0;28.5,1.366,0;28.5,.366,0;20.5,.366,0;20.5,1.366,0;27.5,1.366,0;27.5,.366,0;21.5,.366,0;21.5,1.366,0;26.5,1.366,0;26.5,.366,0;22.5,.366,0;22.5,1.366,0;25.5,1.366,0;25.5,.366,0;23.5,.366,0;23.5,1.366,0;24.5,1.366,0;24.5,.366,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;9.567,.4821,0;
Duplicates	ChEBI185109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185109.sdf