CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191306 (105144)

Formula C₄₂H₇₄O₅

MW 659.04

InChIKey ZVNYNKTXZBJOGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 120

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 13.43

logP 12.231

PSA 72.83

MR 205.844

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.58448

PM7_Total_Energy_ev -7636.36045

PM7_Electronic_Energy_ev -90466.09878

PM7_Dipole_Debye 4.98147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 743.02

PM7_COSMO_Volue_cubic_ang 994.11

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 1.8366432001536688

OPENEYE_Name [(1~{S})-1-(heptadecanoyloxymethyl)-2-hydroxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40,43H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3

InChI_3D 1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40,43H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3/b13-11-,19-17-,22-21-,27-25-/t40-/m0/s1

AuxInfo 1/0/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,40,41,42,9,10,45,43,44,46,47/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;s40;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;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8.634,.0981,0;8,3.4641,0;-.5,-6.0622,0;8.634,-15.9019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;8.634,-.9019,0;7,3.4641,0;-1,-5.1962,0;8.634,-14.9019,0;-2,-3.4641,0;4,3.4641,0;8.634,-1.9019,0;6,3.4641,0;-1.5,-4.3301,0;8.634,-13.9019,0;5,3.4641,0;8.634,-2.9019,0;8.634,-12.9019,0;8.634,-3.9019,0;8.634,-11.9019,0;8.634,-4.9019,0;8.634,-10.9019,0;8.634,-5.9019,0;8.634,-9.9019,0;8.634,-6.9019,0;8.634,-8.9019,0;8.634,-7.9019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;7.7679,.5981,0;8.5,4.3301,0;9.5,4.5981,0;9.5,.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.134,-15.9019,0;9.134,-15.9019,0;8.634,-16.4019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;8.134,-.9019,0;9.134,-.9019,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.134,-14.9019,0;8.134,-14.9019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;8.134,-1.9019,0;9.134,-1.9019,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.134,-13.9019,0;8.134,-13.9019,0;5,2.9641,0;5,3.9641,0;8.134,-2.9019,0;9.134,-2.9019,0;9.134,-12.9019,0;8.134,-12.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-11.9019,0;8.134,-11.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-10.9019,0;8.134,-10.9019,0;8.134,-5.9019,0;9.134,-5.9019,0;9.134,-9.9019,0;8.134,-9.9019,0;8.134,-6.9019,0;9.134,-6.9019,0;9.134,-8.9019,0;8.134,-8.9019,0;8.134,-7.9019,0;9.134,-7.9019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9.933,4.8481,0;

Duplicates ChEBI191306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191306.sdf

Formula	C₄₂H₇₄O₅
MW	659.04
InChIKey	ZVNYNKTXZBJOGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	120
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	13.43
logP	12.231
PSA	72.83
MR	205.844
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.58448
PM7_Total_Energy_ev	-7636.36045
PM7_Electronic_Energy_ev	-90466.09878
PM7_Dipole_Debye	4.98147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	743.02
PM7_COSMO_Volue_cubic_ang	994.11
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	1.8366432001536688
OPENEYE_Name	[(1~{S})-1-(heptadecanoyloxymethyl)-2-hydroxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40,43H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3
InChI_3D	1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,40,43H,3-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3/b13-11-,19-17-,22-21-,27-25-/t40-/m0/s1
AuxInfo	1/0/N:11,12,20,21,26,27,22,30,16,32,7,34,5,36,14,38,3,39,1,13,2,4,15,37,6,35,8,33,17,31,23,29,28,24,25,18,19,40,41,42,9,10,45,43,44,46,47/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16;s17;s18;s19;s20s22;s21;s23s25;s24;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d9;d10;s40;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;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8.634,.0981,0;8,3.4641,0;-.5,-6.0622,0;8.634,-15.9019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;8.634,-.9019,0;7,3.4641,0;-1,-5.1962,0;8.634,-14.9019,0;-2,-3.4641,0;4,3.4641,0;8.634,-1.9019,0;6,3.4641,0;-1.5,-4.3301,0;8.634,-13.9019,0;5,3.4641,0;8.634,-2.9019,0;8.634,-12.9019,0;8.634,-3.9019,0;8.634,-11.9019,0;8.634,-4.9019,0;8.634,-10.9019,0;8.634,-5.9019,0;8.634,-9.9019,0;8.634,-6.9019,0;8.634,-8.9019,0;8.634,-7.9019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;7.7679,.5981,0;8.5,4.3301,0;9.5,4.5981,0;9.5,.5981,0;8.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.134,-15.9019,0;9.134,-15.9019,0;8.634,-16.4019,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;8.134,-.9019,0;9.134,-.9019,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.134,-14.9019,0;8.134,-14.9019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;8.134,-1.9019,0;9.134,-1.9019,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.134,-13.9019,0;8.134,-13.9019,0;5,2.9641,0;5,3.9641,0;8.134,-2.9019,0;9.134,-2.9019,0;9.134,-12.9019,0;8.134,-12.9019,0;8.134,-3.9019,0;9.134,-3.9019,0;9.134,-11.9019,0;8.134,-11.9019,0;8.134,-4.9019,0;9.134,-4.9019,0;9.134,-10.9019,0;8.134,-10.9019,0;8.134,-5.9019,0;9.134,-5.9019,0;9.134,-9.9019,0;8.134,-9.9019,0;8.134,-6.9019,0;9.134,-6.9019,0;9.134,-8.9019,0;8.134,-8.9019,0;8.134,-7.9019,0;9.134,-7.9019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;9.933,4.8481,0;
Duplicates	ChEBI191306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191306.sdf