CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189593 (103782)

Formula C₄₂H₇₄O₅

MW 659.04

InChIKey CWYQGKMCVGCVQK-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 20

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 -314.76563

PM7_Total_Energy_ev -7636.40583

PM7_Electronic_Energy_ev -92170.93433

PM7_Dipole_Debye 1.00212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev 0.913

PM7_COSMO_Area_square_ang 714.57

PM7_COSMO_Volue_cubic_ang 981.52

PM7_Electron_Affinity_ev -0.913

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 10.343

PM7_Global_Hardness_ev 5.1715

PM7_Global_Softness_ev 0.19336749492410327

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.292875

PM7_Electrophilicity_ev 1.753342574688195

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] henicosanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO

InChI 1/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,40,43H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3

InChI_3D 1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,40,43H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3/b8-6-,14-12-,22-18-,28-26-/t40-/m0/s1

AuxInfo 1/0/N:12,11,20,16,24,7,26,5,28,14,30,3,32,1,34,13,36,2,38,39,37,4,35,15,33,6,31,8,29,17,27,21,25,22,23,18,19,40,41,42,9,10,45,43,44,46,47/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28;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;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;10.366,24.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;6,3.4641,0;10.366,5.0981,0;10.366,23.0981,0;4,3.4641,0;5,3.4641,0;10.366,6.0981,0;10.366,22.0981,0;10.366,7.0981,0;10.366,21.0981,0;10.366,8.0981,0;10.366,20.0981,0;10.366,9.0981,0;10.366,19.0981,0;10.366,10.0981,0;10.366,18.0981,0;10.366,11.0981,0;10.366,17.0981,0;10.366,12.0981,0;10.366,16.0981,0;10.366,13.0981,0;10.366,15.0981,0;10.366,14.0981,0;10.5,2.5981,0;8.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.2321,3.5981,0;11.5,2.5981,0;7.5,2.5981,0;9.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.866,24.0981,0;9.866,24.0981,0;10.366,24.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;9.866,23.0981,0;10.866,23.0981,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;9.866,22.0981,0;10.866,22.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,21.0981,0;10.866,21.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,20.0981,0;10.866,20.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,19.0981,0;10.866,19.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,13.0981,0;9.866,13.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,14.0981,0;9.866,14.0981,0;10.5,2.0981,0;10.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;9.5,2.0981,0;11.75,2.1651,0;

Duplicates ChEBI189593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189593.sdf

Formula	C₄₂H₇₄O₅
MW	659.04
InChIKey	CWYQGKMCVGCVQK-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	20
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	-314.76563
PM7_Total_Energy_ev	-7636.40583
PM7_Electronic_Energy_ev	-92170.93433
PM7_Dipole_Debye	1.00212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	0.913
PM7_COSMO_Area_square_ang	714.57
PM7_COSMO_Volue_cubic_ang	981.52
PM7_Electron_Affinity_ev	-0.913
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	10.343
PM7_Global_Hardness_ev	5.1715
PM7_Global_Softness_ev	0.19336749492410327
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.292875
PM7_Electrophilicity_ev	1.753342574688195
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] henicosanoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,40,43H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3
InChI_3D	1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,40,43H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3/b8-6-,14-12-,22-18-,28-26-/t40-/m0/s1
AuxInfo	1/0/N:12,11,20,16,24,7,26,5,28,14,30,3,32,1,34,13,36,2,38,39,37,4,35,15,33,6,31,8,29,17,27,21,25,22,23,18,19,40,41,42,9,10,45,43,44,46,47/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18s21;s19;s20;s23;s24;s25;s26;s27;s28;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;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;10.366,24.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;6,3.4641,0;10.366,5.0981,0;10.366,23.0981,0;4,3.4641,0;5,3.4641,0;10.366,6.0981,0;10.366,22.0981,0;10.366,7.0981,0;10.366,21.0981,0;10.366,8.0981,0;10.366,20.0981,0;10.366,9.0981,0;10.366,19.0981,0;10.366,10.0981,0;10.366,18.0981,0;10.366,11.0981,0;10.366,17.0981,0;10.366,12.0981,0;10.366,16.0981,0;10.366,13.0981,0;10.366,15.0981,0;10.366,14.0981,0;10.5,2.5981,0;8.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.2321,3.5981,0;11.5,2.5981,0;7.5,2.5981,0;9.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.866,24.0981,0;9.866,24.0981,0;10.366,24.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;9.866,23.0981,0;10.866,23.0981,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;9.866,22.0981,0;10.866,22.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,21.0981,0;10.866,21.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,20.0981,0;10.866,20.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,19.0981,0;10.866,19.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,13.0981,0;9.866,13.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,14.0981,0;9.866,14.0981,0;10.5,2.0981,0;10.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;9.5,2.0981,0;11.75,2.1651,0;
Duplicates	ChEBI189593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189593.sdf