CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179082 (95127)

Formula C₄₂H₆₈O₅

MW 653

InChIKey PWBCZWDSNXYDHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 35

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 11.06

logP 11.559

PSA 72.83

MR 204.422

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.63255

PM7_Total_Energy_ev -7553.1164

PM7_Electronic_Energy_ev -95368.17947

PM7_Dipole_Debye 4.46032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev 0.743

PM7_COSMO_Area_square_ang 670.62

PM7_COSMO_Volue_cubic_ang 979.71

PM7_Electron_Affinity_ev -0.743

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 10.152

PM7_Global_Hardness_ev 5.076

PM7_Global_Softness_ev 0.19700551615445233

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.269

PM7_Electrophilicity_ev 1.8493783490937745

OPENEYE_Name [(1~{S})-1-[[(~{Z})-heptadec-9-enoyl]oxymethyl]-2-hydroxy-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)CCCCCCCC=CCCCCCCC

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

InChI 1/C42H68O5/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/h5,7,11,13,16-19,21-22,25,27,31,33,40,43H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3

InChI_3D 1S/C42H68O5/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/h5,7,11,13,16-19,21-22,25,27,31,33,40,43H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t40-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,34,9,38,22,35,7,31,5,26,20,13,3,14,1,19,2,4,21,27,6,32,8,36,23,39,10,37,12,33,25,28,29,40,41,42,15,16,45,43,44,46,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34s35;s36s37;;;s40s41;d15;d16;s40;s15s41;s16s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,-7.5359,0;8.134,-7.0359,0;8.134,.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,-14.5359,0;-.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;9,-8.5359,0;8.134,-6.0359,0;8.134,-.0359,0;6.5,4.3301,0;9,-13.5359,0;9,-9.5359,0;8.134,-5.0359,0;8.134,-1.0359,0;9,-12.5359,0;9,-10.5359,0;8.134,-4.0359,0;8.134,-2.0359,0;9,-11.5359,0;8.134,-3.0359,0;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;9.433,-7.2859,0;7.701,-7.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.5,-14.5359,0;9.5,-14.5359,0;9,-15.0359,0;-.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;8.5,-8.5359,0;9.5,-8.5359,0;8.634,-6.0359,0;7.634,-6.0359,0;7.634,-.0359,0;8.634,-.0359,0;6.5,4.8301,0;6.5,3.8301,0;9.5,-13.5359,0;8.5,-13.5359,0;8.5,-9.5359,0;9.5,-9.5359,0;8.634,-5.0359,0;7.634,-5.0359,0;7.634,-1.0359,0;8.634,-1.0359,0;9.5,-12.5359,0;8.5,-12.5359,0;8.5,-10.5359,0;9.5,-10.5359,0;8.634,-4.0359,0;7.634,-4.0359,0;7.634,-2.0359,0;8.634,-2.0359,0;9.5,-11.5359,0;8.5,-11.5359,0;8.634,-3.0359,0;7.634,-3.0359,0;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 ChEBI179082

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179082.sdf

Formula	C₄₂H₆₈O₅
MW	653
InChIKey	PWBCZWDSNXYDHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	35
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	11.06
logP	11.559
PSA	72.83
MR	204.422
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.63255
PM7_Total_Energy_ev	-7553.1164
PM7_Electronic_Energy_ev	-95368.17947
PM7_Dipole_Debye	4.46032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	0.743
PM7_COSMO_Area_square_ang	670.62
PM7_COSMO_Volue_cubic_ang	979.71
PM7_Electron_Affinity_ev	-0.743
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	10.152
PM7_Global_Hardness_ev	5.076
PM7_Global_Softness_ev	0.19700551615445233
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.269
PM7_Electrophilicity_ev	1.8493783490937745
OPENEYE_Name	[(1~{S})-1-[[(~{Z})-heptadec-9-enoyl]oxymethyl]-2-hydroxy-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)CCCCCCCC=CCCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C42H68O5/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/h5,7,11,13,16-19,21-22,25,27,31,33,40,43H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3
InChI_3D	1S/C42H68O5/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/h5,7,11,13,16-19,21-22,25,27,31,33,40,43H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-39H2,1-2H3/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t40-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,34,9,38,22,35,7,31,5,26,20,13,3,14,1,19,2,4,21,27,6,32,8,36,23,39,10,37,12,33,25,28,29,40,41,42,15,16,45,43,44,46,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34s35;s36s37;;;s40s41;d15;d16;s40;s15s41;s16s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,-7.5359,0;8.134,-7.0359,0;8.134,.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,-14.5359,0;-.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;9,-8.5359,0;8.134,-6.0359,0;8.134,-.0359,0;6.5,4.3301,0;9,-13.5359,0;9,-9.5359,0;8.134,-5.0359,0;8.134,-1.0359,0;9,-12.5359,0;9,-10.5359,0;8.134,-4.0359,0;8.134,-2.0359,0;9,-11.5359,0;8.134,-3.0359,0;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;9.433,-7.2859,0;7.701,-7.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.5,-14.5359,0;9.5,-14.5359,0;9,-15.0359,0;-.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;8.5,-8.5359,0;9.5,-8.5359,0;8.634,-6.0359,0;7.634,-6.0359,0;7.634,-.0359,0;8.634,-.0359,0;6.5,4.8301,0;6.5,3.8301,0;9.5,-13.5359,0;8.5,-13.5359,0;8.5,-9.5359,0;9.5,-9.5359,0;8.634,-5.0359,0;7.634,-5.0359,0;7.634,-1.0359,0;8.634,-1.0359,0;9.5,-12.5359,0;8.5,-12.5359,0;8.5,-10.5359,0;9.5,-10.5359,0;8.634,-4.0359,0;7.634,-4.0359,0;7.634,-2.0359,0;8.634,-2.0359,0;9.5,-11.5359,0;8.5,-11.5359,0;8.634,-3.0359,0;7.634,-3.0359,0;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	ChEBI179082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179082.sdf