CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178421 (94554)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey WKXRCUYDMVQYFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

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 13.6

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.85565

PM7_Total_Energy_ev -8030.72868

PM7_Electronic_Energy_ev -99485.41833

PM7_Dipole_Debye 4.5011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 787.19

PM7_COSMO_Volue_cubic_ang 1037.81

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 10.148

PM7_Global_Hardness_ev 5.074

PM7_Global_Softness_ev 0.1970831690973591

PM7_Chemical_Potential_ev -4.227

PM7_Electronigativity_ev 4.227

PM7_Back_Donation_Energy_ev -1.2685

PM7_Electrophilicity_ev 1.7606946196294837

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-icosanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC

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

InChI 1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3

InChI_3D 1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-/t43-/m0/s1

AuxInfo 1/0/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,2,41,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;8.134,.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;8.134,-18.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;8.134,-.0359,0;6.5,4.3301,0;8.134,-17.0359,0;8.134,-1.0359,0;8.134,-16.0359,0;8.134,-2.0359,0;8.134,-15.0359,0;8.134,-3.0359,0;8.134,-14.0359,0;8.134,-4.0359,0;8.134,-13.0359,0;8.134,-5.0359,0;8.134,-12.0359,0;8.134,-6.0359,0;8.134,-11.0359,0;8.134,-7.0359,0;8.134,-10.0359,0;8.134,-8.0359,0;8.134,-9.0359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;7.268,1.4641,0;8,5.1962,0;9,5.4641,0;9,1.4641,0;8,3.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.634,-18.0359,0;8.634,-18.0359,0;8.134,-18.5359,0;-.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;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;7.634,-.0359,0;8.634,-.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,-17.0359,0;7.634,-17.0359,0;7.634,-1.0359,0;8.634,-1.0359,0;8.634,-16.0359,0;7.634,-16.0359,0;7.634,-2.0359,0;8.634,-2.0359,0;8.634,-15.0359,0;7.634,-15.0359,0;7.634,-3.0359,0;8.634,-3.0359,0;8.634,-14.0359,0;7.634,-14.0359,0;7.634,-4.0359,0;8.634,-4.0359,0;8.634,-13.0359,0;7.634,-13.0359,0;7.634,-5.0359,0;8.634,-5.0359,0;8.634,-12.0359,0;7.634,-12.0359,0;7.634,-6.0359,0;8.634,-6.0359,0;8.634,-11.0359,0;7.634,-11.0359,0;7.634,-7.0359,0;8.634,-7.0359,0;8.634,-10.0359,0;7.634,-10.0359,0;7.634,-8.0359,0;8.634,-8.0359,0;8.634,-9.0359,0;7.634,-9.0359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;9.433,5.7141,0;

Duplicates ChEBI178421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178421.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	WKXRCUYDMVQYFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
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	13.6
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.85565
PM7_Total_Energy_ev	-8030.72868
PM7_Electronic_Energy_ev	-99485.41833
PM7_Dipole_Debye	4.5011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	787.19
PM7_COSMO_Volue_cubic_ang	1037.81
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	10.148
PM7_Global_Hardness_ev	5.074
PM7_Global_Softness_ev	0.1970831690973591
PM7_Chemical_Potential_ev	-4.227
PM7_Electronigativity_ev	4.227
PM7_Back_Donation_Energy_ev	-1.2685
PM7_Electrophilicity_ev	1.7606946196294837
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-icosanoyloxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3
InChI_3D	1S/C45H76O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,34,36,43,46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-33,35,37-42H2,1-2H3/b7-5-,13-11-,19-17-,24-22-,30-28-,36-34-/t43-/m0/s1
AuxInfo	1/0/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,38,3,40,1,42,17,2,41,4,39,19,37,6,35,8,33,21,31,10,29,12,27,23,24,25,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d13;d14;s43;s13s44;s14s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s48;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;8.134,.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;8.134,-18.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;8.134,-.0359,0;6.5,4.3301,0;8.134,-17.0359,0;8.134,-1.0359,0;8.134,-16.0359,0;8.134,-2.0359,0;8.134,-15.0359,0;8.134,-3.0359,0;8.134,-14.0359,0;8.134,-4.0359,0;8.134,-13.0359,0;8.134,-5.0359,0;8.134,-12.0359,0;8.134,-6.0359,0;8.134,-11.0359,0;8.134,-7.0359,0;8.134,-10.0359,0;8.134,-8.0359,0;8.134,-9.0359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;7.268,1.4641,0;8,5.1962,0;9,5.4641,0;9,1.4641,0;8,3.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.634,-18.0359,0;8.634,-18.0359,0;8.134,-18.5359,0;-.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;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;7.634,-.0359,0;8.634,-.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,-17.0359,0;7.634,-17.0359,0;7.634,-1.0359,0;8.634,-1.0359,0;8.634,-16.0359,0;7.634,-16.0359,0;7.634,-2.0359,0;8.634,-2.0359,0;8.634,-15.0359,0;7.634,-15.0359,0;7.634,-3.0359,0;8.634,-3.0359,0;8.634,-14.0359,0;7.634,-14.0359,0;7.634,-4.0359,0;8.634,-4.0359,0;8.634,-13.0359,0;7.634,-13.0359,0;7.634,-5.0359,0;8.634,-5.0359,0;8.634,-12.0359,0;7.634,-12.0359,0;7.634,-6.0359,0;8.634,-6.0359,0;8.634,-11.0359,0;7.634,-11.0359,0;7.634,-7.0359,0;8.634,-7.0359,0;8.634,-10.0359,0;7.634,-10.0359,0;7.634,-8.0359,0;8.634,-8.0359,0;8.634,-9.0359,0;7.634,-9.0359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;9.433,5.7141,0;
Duplicates	ChEBI178421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178421.sdf