CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178440 (94573)

Formula C₄₅H₇₆O₅

MW 697.09

InChIKey HLELTBPTUAQXNT-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 13.19

logP 12.9533

PSA 72.83

MR 219.317

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.87394

PM7_Total_Energy_ev -8030.78217

PM7_Electronic_Energy_ev -107268.93699

PM7_Dipole_Debye 1.40042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev 0.935

PM7_COSMO_Area_square_ang 678.13

PM7_COSMO_Volue_cubic_ang 1074.2

PM7_Electron_Affinity_ev -0.935

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 10.461

PM7_Global_Hardness_ev 5.2305

PM7_Global_Softness_ev 0.1911863110601281

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -1.307625

PM7_Electrophilicity_ev 1.7638199263932703

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,22,24-25,27,43,46H,3-10,15-16,21,23,26,28-42H2,1-2H3

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/h11-14,17-20,22,24-25,27,43,46H,3-10,15-16,21,23,26,28-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-/t43-/m0/s1

AuxInfo 1/0/N:16,15,28,27,36,35,30,29,22,21,10,9,6,5,18,17,2,1,4,3,20,8,19,12,7,24,11,32,23,38,31,41,37,42,39,40,33,34,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s33s37;s34;s38;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:;-11.634,-14.366,0;-.5,-.866,0;-12.5,-13.866,0;-1,1.7321,0;-11.634,-16.366,0;-2.5,-.866,0;-12.5,-11.866,0;-.5,2.5981,0;-10.768,-16.866,0;-3,-1.7321,0;-13.366,-11.366,0;-10,-1.7321,0;-13.366,-2.366,0;4.5,2.5981,0;-10.768,-21.866,0;-.5,.866,0;-11.634,-15.366,0;-1.5,-.866,0;-12.5,-12.866,0;.5,2.5981,0;-10.768,-17.866,0;-4,-1.7321,0;-13.366,-10.366,0;-9,-1.7321,0;-13.366,-3.366,0;3.5,2.5981,0;-10.768,-20.866,0;1.5,2.5981,0;-10.768,-18.866,0;-5,-1.7321,0;-13.366,-9.366,0;-8,-1.7321,0;-13.366,-4.366,0;2.5,2.5981,0;-10.768,-19.866,0;-6,-1.7321,0;-13.366,-8.366,0;-7,-1.7321,0;-13.366,-5.366,0;-13.366,-7.366,0;-13.366,-6.366,0;-13.5,-.866,0;-11.5,-.866,0;-12.5,-.866,0;-10.5,-2.5981,0;-14.232,-1.866,0;-14.5,-.866,0;-10.5,-.866,0;-12.5,-1.866,0;.5,0,0;-11.201,-14.116,0;-.25,-1.299,0;-12.933,-14.116,0;-1.5,1.7321,0;-12.067,-16.616,0;-2.75,-.433,0;-12.067,-11.616,0;-.75,3.0311,0;-10.3349,-16.616,0;-2.75,-2.1651,0;-13.799,-11.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-11.268,-21.866,0;-10.268,-21.866,0;-10.768,-22.366,0;-.933,.616,0;-.067,1.116,0;-12.134,-15.366,0;-11.134,-15.366,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-12.866,0;-13,-12.866,0;.5,2.0981,0;.5,3.0981,0;-11.268,-17.866,0;-10.268,-17.866,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-10.366,0;-13.866,-10.366,0;-9,-2.2321,0;-9,-1.2321,0;-13.866,-3.366,0;-12.866,-3.366,0;3.5,3.0981,0;3.5,2.0981,0;-10.268,-20.866,0;-11.268,-20.866,0;1.5,2.0981,0;1.5,3.0981,0;-11.268,-18.866,0;-10.268,-18.866,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-9.366,0;-13.866,-9.366,0;-8,-2.2321,0;-8,-1.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;2.5,3.0981,0;2.5,2.0981,0;-10.268,-19.866,0;-11.268,-19.866,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-8.366,0;-13.866,-8.366,0;-7,-2.2321,0;-7,-1.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-12.866,-7.366,0;-13.866,-7.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-13.5,-.366,0;-13.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-12.5,-.366,0;-14.75,-.433,0;

Duplicates ChEBI178440

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178440.sdf

Formula	C₄₅H₇₆O₅
MW	697.09
InChIKey	HLELTBPTUAQXNT-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	13.19
logP	12.9533
PSA	72.83
MR	219.317
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.87394
PM7_Total_Energy_ev	-8030.78217
PM7_Electronic_Energy_ev	-107268.93699
PM7_Dipole_Debye	1.40042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	0.935
PM7_COSMO_Area_square_ang	678.13
PM7_COSMO_Volue_cubic_ang	1074.2
PM7_Electron_Affinity_ev	-0.935
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	10.461
PM7_Global_Hardness_ev	5.2305
PM7_Global_Softness_ev	0.1911863110601281
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-1.307625
PM7_Electrophilicity_ev	1.7638199263932703
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)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/h11-14,17-20,22,24-25,27,43,46H,3-10,15-16,21,23,26,28-42H2,1-2H3
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/h11-14,17-20,22,24-25,27,43,46H,3-10,15-16,21,23,26,28-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-/t43-/m0/s1
AuxInfo	1/0/N:16,15,28,27,36,35,30,29,22,21,10,9,6,5,18,17,2,1,4,3,20,8,19,12,7,24,11,32,23,38,31,41,37,42,39,40,33,34,25,26,43,44,45,13,14,48,46,47,49,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s33s37;s34;s38;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:;-11.634,-14.366,0;-.5,-.866,0;-12.5,-13.866,0;-1,1.7321,0;-11.634,-16.366,0;-2.5,-.866,0;-12.5,-11.866,0;-.5,2.5981,0;-10.768,-16.866,0;-3,-1.7321,0;-13.366,-11.366,0;-10,-1.7321,0;-13.366,-2.366,0;4.5,2.5981,0;-10.768,-21.866,0;-.5,.866,0;-11.634,-15.366,0;-1.5,-.866,0;-12.5,-12.866,0;.5,2.5981,0;-10.768,-17.866,0;-4,-1.7321,0;-13.366,-10.366,0;-9,-1.7321,0;-13.366,-3.366,0;3.5,2.5981,0;-10.768,-20.866,0;1.5,2.5981,0;-10.768,-18.866,0;-5,-1.7321,0;-13.366,-9.366,0;-8,-1.7321,0;-13.366,-4.366,0;2.5,2.5981,0;-10.768,-19.866,0;-6,-1.7321,0;-13.366,-8.366,0;-7,-1.7321,0;-13.366,-5.366,0;-13.366,-7.366,0;-13.366,-6.366,0;-13.5,-.866,0;-11.5,-.866,0;-12.5,-.866,0;-10.5,-2.5981,0;-14.232,-1.866,0;-14.5,-.866,0;-10.5,-.866,0;-12.5,-1.866,0;.5,0,0;-11.201,-14.116,0;-.25,-1.299,0;-12.933,-14.116,0;-1.5,1.7321,0;-12.067,-16.616,0;-2.75,-.433,0;-12.067,-11.616,0;-.75,3.0311,0;-10.3349,-16.616,0;-2.75,-2.1651,0;-13.799,-11.616,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-11.268,-21.866,0;-10.268,-21.866,0;-10.768,-22.366,0;-.933,.616,0;-.067,1.116,0;-12.134,-15.366,0;-11.134,-15.366,0;-1.5,-.366,0;-1.5,-1.366,0;-12,-12.866,0;-13,-12.866,0;.5,2.0981,0;.5,3.0981,0;-11.268,-17.866,0;-10.268,-17.866,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-10.366,0;-13.866,-10.366,0;-9,-2.2321,0;-9,-1.2321,0;-13.866,-3.366,0;-12.866,-3.366,0;3.5,3.0981,0;3.5,2.0981,0;-10.268,-20.866,0;-11.268,-20.866,0;1.5,2.0981,0;1.5,3.0981,0;-11.268,-18.866,0;-10.268,-18.866,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-9.366,0;-13.866,-9.366,0;-8,-2.2321,0;-8,-1.2321,0;-13.866,-4.366,0;-12.866,-4.366,0;2.5,3.0981,0;2.5,2.0981,0;-10.268,-19.866,0;-11.268,-19.866,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-8.366,0;-13.866,-8.366,0;-7,-2.2321,0;-7,-1.2321,0;-13.866,-5.366,0;-12.866,-5.366,0;-12.866,-7.366,0;-13.866,-7.366,0;-13.866,-6.366,0;-12.866,-6.366,0;-13.5,-.366,0;-13.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-12.5,-.366,0;-14.75,-.433,0;
Duplicates	ChEBI178440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178440.sdf