CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185216 (99871)

Formula C₄₃H₇₆O₅

MW 673.07

InChIKey OQDQTYDBVDFEDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 39

Unbranched_Chain 19

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 13.92

logP 12.6211

PSA 72.83

MR 210.651

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.97671

PM7_Total_Energy_ev -7786.44705

PM7_Electronic_Energy_ev -88319.81618

PM7_Dipole_Debye 1.81892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.537

PM7_LUMO_Energy_ev 0.827

PM7_COSMO_Area_square_ang 784.97

PM7_COSMO_Volue_cubic_ang 995.39

PM7_Electron_Affinity_ev -0.827

PM7_Ionization_Energy_ev 9.537

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 1.8299908336549595

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] icosanoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)O

InChI 1/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3

InChI_3D 1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-/t41-/m0/s1

AuxInfo 1/0/N:11,12,16,20,7,24,5,28,14,30,3,32,1,34,13,36,2,38,4,40,15,39,6,37,8,35,17,33,21,31,25,29,26,27,22,23,18,19,41,42,43,9,10,46,44,45,47,48/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19;s20;s21;s22s25;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d9;d10;s43;s9s41;s10s42;s1;s2;s3;s4;s5;s6;s7;s8;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;s46;/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;2,1.7321,0;9,1.7321,0;14,3.4641,0;-2,-3.4641,0;33,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;8,1.7321,0;15,3.4641,0;32,3.4641,0;4,1.7321,0;7,1.7321,0;16,3.4641,0;31,3.4641,0;5,1.7321,0;6,1.7321,0;17,3.4641,0;30,3.4641,0;18,3.4641,0;29,3.4641,0;19,3.4641,0;28,3.4641,0;20,3.4641,0;27,3.4641,0;21,3.4641,0;26,3.4641,0;22,3.4641,0;25,3.4641,0;23,3.4641,0;24,3.4641,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;9.5,.866,0;13.5,4.3301,0;11.5,3.5981,0;9.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;33,3.9641,0;33,2.9641,0;33.5,3.4641,0;-.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;3,2.2321,0;3,1.2321,0;8,1.2321,0;8,2.2321,0;15,3.9641,0;15,2.9641,0;32,2.9641,0;32,3.9641,0;4,2.2321,0;4,1.2321,0;7,1.2321,0;7,2.2321,0;16,3.9641,0;16,2.9641,0;31,2.9641,0;31,3.9641,0;5,2.2321,0;5,1.2321,0;6,1.2321,0;6,2.2321,0;17,3.9641,0;17,2.9641,0;30,2.9641,0;30,3.9641,0;18,3.9641,0;18,2.9641,0;29,2.9641,0;29,3.9641,0;19,3.9641,0;19,2.9641,0;28,2.9641,0;28,3.9641,0;20,3.9641,0;20,2.9641,0;27,2.9641,0;27,3.9641,0;21,3.9641,0;21,2.9641,0;26,2.9641,0;26,3.9641,0;22,3.9641,0;22,2.9641,0;25,2.9641,0;25,3.9641,0;23,3.9641,0;23,2.9641,0;24,2.9641,0;24,3.9641,0;10.5,2.0981,0;10.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;11.5,2.0981,0;11.067,3.8481,0;

Duplicates ChEBI185216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185216.sdf

Formula	C₄₃H₇₆O₅
MW	673.07
InChIKey	OQDQTYDBVDFEDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	39
Unbranched_Chain	19
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	13.92
logP	12.6211
PSA	72.83
MR	210.651
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.97671
PM7_Total_Energy_ev	-7786.44705
PM7_Electronic_Energy_ev	-88319.81618
PM7_Dipole_Debye	1.81892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.537
PM7_LUMO_Energy_ev	0.827
PM7_COSMO_Area_square_ang	784.97
PM7_COSMO_Volue_cubic_ang	995.39
PM7_Electron_Affinity_ev	-0.827
PM7_Ionization_Energy_ev	9.537
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	1.8299908336549595
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propyl] icosanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3
InChI_3D	1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,41,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-40H2,1-2H3/b7-5-,13-11-,19-17-,25-23-/t41-/m0/s1
AuxInfo	1/0/N:11,12,16,20,7,24,5,28,14,30,3,32,1,34,13,36,2,38,4,40,15,39,6,37,8,35,17,33,21,31,25,29,26,27,22,23,18,19,41,42,43,9,10,46,44,45,47,48/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19;s20;s21;s22s25;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;s41s42;d9;d10;s43;s9s41;s10s42;s1;s2;s3;s4;s5;s6;s7;s8;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;s46;/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;2,1.7321,0;9,1.7321,0;14,3.4641,0;-2,-3.4641,0;33,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;8,1.7321,0;15,3.4641,0;32,3.4641,0;4,1.7321,0;7,1.7321,0;16,3.4641,0;31,3.4641,0;5,1.7321,0;6,1.7321,0;17,3.4641,0;30,3.4641,0;18,3.4641,0;29,3.4641,0;19,3.4641,0;28,3.4641,0;20,3.4641,0;27,3.4641,0;21,3.4641,0;26,3.4641,0;22,3.4641,0;25,3.4641,0;23,3.4641,0;24,3.4641,0;10.5,2.5981,0;12.5,2.5981,0;11.5,2.5981,0;9.5,.866,0;13.5,4.3301,0;11.5,3.5981,0;9.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;33,3.9641,0;33,2.9641,0;33.5,3.4641,0;-.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;3,2.2321,0;3,1.2321,0;8,1.2321,0;8,2.2321,0;15,3.9641,0;15,2.9641,0;32,2.9641,0;32,3.9641,0;4,2.2321,0;4,1.2321,0;7,1.2321,0;7,2.2321,0;16,3.9641,0;16,2.9641,0;31,2.9641,0;31,3.9641,0;5,2.2321,0;5,1.2321,0;6,1.2321,0;6,2.2321,0;17,3.9641,0;17,2.9641,0;30,2.9641,0;30,3.9641,0;18,3.9641,0;18,2.9641,0;29,2.9641,0;29,3.9641,0;19,3.9641,0;19,2.9641,0;28,2.9641,0;28,3.9641,0;20,3.9641,0;20,2.9641,0;27,2.9641,0;27,3.9641,0;21,3.9641,0;21,2.9641,0;26,2.9641,0;26,3.9641,0;22,3.9641,0;22,2.9641,0;25,2.9641,0;25,3.9641,0;23,3.9641,0;23,2.9641,0;24,2.9641,0;24,3.9641,0;10.5,2.0981,0;10.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;11.5,2.0981,0;11.067,3.8481,0;
Duplicates	ChEBI185216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185216.sdf