CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191322 (105160)

Formula C₄₁H₇₄O₅

MW 647.03

InChIKey YQKYXALQDXEEFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 38

Unbranched_Chain 21

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 13.59

logP 12.0649

PSA 72.83

MR 201.511

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.52011

PM7_Total_Energy_ev -7514.25038

PM7_Electronic_Energy_ev -92683.24889

PM7_Dipole_Debye 4.75084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 0.849

PM7_COSMO_Area_square_ang 679.89

PM7_COSMO_Volue_cubic_ang 986.74

PM7_Electron_Affinity_ev -0.849

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 1.8361273053033922

OPENEYE_Name [(1~{S})-1-(hexadecanoyloxymethyl)-2-hydroxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate

SMILES C(=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42H,3-10,12,14-16,19,22-38H2,1-2H3

InChI_3D 1S/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42H,3-10,12,14-16,19,22-38H2,1-2H3/b13-11-,18-17-,21-20-/t39-/m0/s1

AuxInfo 1/0/N:9,10,17,18,23,24,19,28,13,32,5,34,3,36,11,38,1,2,12,4,6,14,37,20,35,25,33,29,30,31,26,27,21,22,15,16,39,40,41,7,8,44,42,43,45,46/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36s37;;;s39s40;d7;d8;s39;s7s40;s8s41;s1;s2;s3;s4;s5;s6;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;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.634,1.634,0;-12,-1.7321,0;4.5,2.5981,0;-12.634,16.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.634,2.634,0;-11,-1.7321,0;3.5,2.5981,0;-12.634,15.634,0;1.5,2.5981,0;-5,-1.7321,0;-12.634,3.634,0;-10,-1.7321,0;2.5,2.5981,0;-12.634,14.634,0;-6,-1.7321,0;-12.634,4.634,0;-9,-1.7321,0;-12.634,13.634,0;-7,-1.7321,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,12.634,0;-12.634,6.634,0;-12.634,11.634,0;-12.634,7.634,0;-12.634,10.634,0;-12.634,8.634,0;-12.634,9.634,0;-13.5,-1.866,0;-13.5,.134,0;-13.5,-.866,0;-11.7679,1.134,0;-12.5,-2.5981,0;-13.5,-2.866,0;-13.5,1.134,0;-12.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.134,16.634,0;-13.134,16.634,0;-12.634,17.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,2.634,0;-13.134,2.634,0;-11,-2.2321,0;-11,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-13.134,15.634,0;-12.134,15.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,3.634,0;-13.134,3.634,0;-10,-2.2321,0;-10,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-13.134,14.634,0;-12.134,14.634,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-9,-2.2321,0;-9,-1.2321,0;-13.134,13.634,0;-12.134,13.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,5.634,0;-13.134,5.634,0;-8,-2.2321,0;-8,-1.2321,0;-13.134,12.634,0;-12.134,12.634,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,11.634,0;-12.134,11.634,0;-12.134,7.634,0;-13.134,7.634,0;-13.134,10.634,0;-12.134,10.634,0;-12.134,8.634,0;-13.134,8.634,0;-13.134,9.634,0;-12.134,9.634,0;-14,-1.866,0;-13,-1.866,0;-13,.134,0;-14,.134,0;-14,-.866,0;-13.933,-3.116,0;

Duplicates ChEBI191322

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191322.sdf

Formula	C₄₁H₇₄O₅
MW	647.03
InChIKey	YQKYXALQDXEEFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	38
Unbranched_Chain	21
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	13.59
logP	12.0649
PSA	72.83
MR	201.511
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.52011
PM7_Total_Energy_ev	-7514.25038
PM7_Electronic_Energy_ev	-92683.24889
PM7_Dipole_Debye	4.75084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	0.849
PM7_COSMO_Area_square_ang	679.89
PM7_COSMO_Volue_cubic_ang	986.74
PM7_Electron_Affinity_ev	-0.849
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	1.8361273053033922
OPENEYE_Name	[(1~{S})-1-(hexadecanoyloxymethyl)-2-hydroxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate
SMILES	C(=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42H,3-10,12,14-16,19,22-38H2,1-2H3
InChI_3D	1S/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42H,3-10,12,14-16,19,22-38H2,1-2H3/b13-11-,18-17-,21-20-/t39-/m0/s1
AuxInfo	1/0/N:9,10,17,18,23,24,19,28,13,32,5,34,3,36,11,38,1,2,12,4,6,14,37,20,35,25,33,29,30,31,26,27,21,22,15,16,39,40,41,7,8,44,42,43,45,46/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27s29;s28;s30;s32;s33;s34;s35;s36s37;;;s39s40;d7;d8;s39;s7s40;s8s41;s1;s2;s3;s4;s5;s6;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;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.634,1.634,0;-12,-1.7321,0;4.5,2.5981,0;-12.634,16.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.634,2.634,0;-11,-1.7321,0;3.5,2.5981,0;-12.634,15.634,0;1.5,2.5981,0;-5,-1.7321,0;-12.634,3.634,0;-10,-1.7321,0;2.5,2.5981,0;-12.634,14.634,0;-6,-1.7321,0;-12.634,4.634,0;-9,-1.7321,0;-12.634,13.634,0;-7,-1.7321,0;-12.634,5.634,0;-8,-1.7321,0;-12.634,12.634,0;-12.634,6.634,0;-12.634,11.634,0;-12.634,7.634,0;-12.634,10.634,0;-12.634,8.634,0;-12.634,9.634,0;-13.5,-1.866,0;-13.5,.134,0;-13.5,-.866,0;-11.7679,1.134,0;-12.5,-2.5981,0;-13.5,-2.866,0;-13.5,1.134,0;-12.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.134,16.634,0;-13.134,16.634,0;-12.634,17.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,2.634,0;-13.134,2.634,0;-11,-2.2321,0;-11,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-13.134,15.634,0;-12.134,15.634,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,3.634,0;-13.134,3.634,0;-10,-2.2321,0;-10,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-13.134,14.634,0;-12.134,14.634,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,4.634,0;-13.134,4.634,0;-9,-2.2321,0;-9,-1.2321,0;-13.134,13.634,0;-12.134,13.634,0;-7,-1.2321,0;-7,-2.2321,0;-12.134,5.634,0;-13.134,5.634,0;-8,-2.2321,0;-8,-1.2321,0;-13.134,12.634,0;-12.134,12.634,0;-12.134,6.634,0;-13.134,6.634,0;-13.134,11.634,0;-12.134,11.634,0;-12.134,7.634,0;-13.134,7.634,0;-13.134,10.634,0;-12.134,10.634,0;-12.134,8.634,0;-13.134,8.634,0;-13.134,9.634,0;-12.134,9.634,0;-14,-1.866,0;-13,-1.866,0;-13,.134,0;-14,.134,0;-14,-.866,0;-13.933,-3.116,0;
Duplicates	ChEBI191322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191322.sdf