CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191325 (105163)

Formula C₄₅H₇₈O₅

MW 699.11

InChIKey YLNSLYJMWYKQLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 40

Unbranched_Chain 23

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 13.85

logP 13.1773

PSA 72.83

MR 219.791

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.92256

PM7_Total_Energy_ev -8058.43262

PM7_Electronic_Energy_ev -107529.62916

PM7_Dipole_Debye 4.77068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev 0.966

PM7_COSMO_Area_square_ang 696.92

PM7_COSMO_Volue_cubic_ang 1075.15

PM7_Electron_Affinity_ev -0.966

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 10.227

PM7_Global_Hardness_ev 5.1135

PM7_Global_Softness_ev 0.1955607705094358

PM7_Chemical_Potential_ev -4.1475

PM7_Electronigativity_ev 4.1475

PM7_Back_Donation_Energy_ev -1.278375

PM7_Electrophilicity_ev 1.6819943531827515

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

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

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

InChI 1/C45H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,29,31,43,46H,3-5,7,9-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3

InChI_3D 1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,29,31,43,46H,3-5,7,9-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3/b8-6-,14-12-,19-17-,25-18-,31-29-/t43-/m0/s1

AuxInfo 1/0/N:14,13,24,18,30,7,34,5,35,16,31,3,26,1,20,15,9,2,10,21,27,32,36,38,4,40,17,42,6,41,8,39,19,37,25,33,28,29,22,23,43,44,45,11,12,48,46,47,49,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22s25;s23;s24;s26;s27;s29;s30;s31s34;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d11;d12;s43;s11s44;s12s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s42;s43;s43;s44;s44;s45;s48;/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;9.5,18.5981,0;10.366,18.0981,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;9.5,26.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,19.5981,0;10.366,17.0981,0;6,3.4641,0;10.366,5.0981,0;9.5,25.5981,0;4,3.4641,0;9.5,20.5981,0;10.366,16.0981,0;5,3.4641,0;10.366,6.0981,0;9.5,24.5981,0;9.5,21.5981,0;10.366,15.0981,0;10.366,7.0981,0;9.5,23.5981,0;9.5,22.5981,0;10.366,14.0981,0;10.366,8.0981,0;10.366,13.0981,0;10.366,9.0981,0;10.366,12.0981,0;10.366,10.0981,0;10.366,11.0981,0;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;9.067,18.3481,0;10.799,18.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10,26.5981,0;9,26.5981,0;9.5,27.0981,0;-.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;10,19.5981,0;9,19.5981,0;9.866,17.0981,0;10.866,17.0981,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;9,25.5981,0;10,25.5981,0;4,2.9641,0;4,3.9641,0;10,20.5981,0;9,20.5981,0;9.866,16.0981,0;10.866,16.0981,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;9,24.5981,0;10,24.5981,0;10,21.5981,0;9,21.5981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,7.0981,0;9.866,7.0981,0;9,23.5981,0;10,23.5981,0;10,22.5981,0;9,22.5981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,11.0981,0;10.866,11.0981,0;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 ChEBI191325

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191325.sdf

Formula	C₄₅H₇₈O₅
MW	699.11
InChIKey	YLNSLYJMWYKQLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	40
Unbranched_Chain	23
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	13.85
logP	13.1773
PSA	72.83
MR	219.791
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.92256
PM7_Total_Energy_ev	-8058.43262
PM7_Electronic_Energy_ev	-107529.62916
PM7_Dipole_Debye	4.77068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	0.966
PM7_COSMO_Area_square_ang	696.92
PM7_COSMO_Volue_cubic_ang	1075.15
PM7_Electron_Affinity_ev	-0.966
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	10.227
PM7_Global_Hardness_ev	5.1135
PM7_Global_Softness_ev	0.1955607705094358
PM7_Chemical_Potential_ev	-4.1475
PM7_Electronigativity_ev	4.1475
PM7_Back_Donation_Energy_ev	-1.278375
PM7_Electrophilicity_ev	1.6819943531827515
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C45H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,29,31,43,46H,3-5,7,9-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3
InChI_3D	1S/C45H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,29,31,43,46H,3-5,7,9-11,13,15-16,20-24,26-28,30,32-42H2,1-2H3/b8-6-,14-12-,19-17-,25-18-,31-29-/t43-/m0/s1
AuxInfo	1/0/N:14,13,24,18,30,7,34,5,35,16,31,3,26,1,20,15,9,2,10,21,27,32,36,38,4,40,17,42,6,41,8,39,19,37,25,33,28,29,22,23,43,44,45,11,12,48,46,47,49,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22s25;s23;s24;s26;s27;s29;s30;s31s34;s32;s33;s36;s37;s38;s39;s40s41;;;s43s44;d11;d12;s43;s11s44;s12s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s42;s43;s43;s44;s44;s45;s48;/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;9.5,18.5981,0;10.366,18.0981,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;9.5,26.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,19.5981,0;10.366,17.0981,0;6,3.4641,0;10.366,5.0981,0;9.5,25.5981,0;4,3.4641,0;9.5,20.5981,0;10.366,16.0981,0;5,3.4641,0;10.366,6.0981,0;9.5,24.5981,0;9.5,21.5981,0;10.366,15.0981,0;10.366,7.0981,0;9.5,23.5981,0;9.5,22.5981,0;10.366,14.0981,0;10.366,8.0981,0;10.366,13.0981,0;10.366,9.0981,0;10.366,12.0981,0;10.366,10.0981,0;10.366,11.0981,0;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;9.067,18.3481,0;10.799,18.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10,26.5981,0;9,26.5981,0;9.5,27.0981,0;-.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;10,19.5981,0;9,19.5981,0;9.866,17.0981,0;10.866,17.0981,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;9,25.5981,0;10,25.5981,0;4,2.9641,0;4,3.9641,0;10,20.5981,0;9,20.5981,0;9.866,16.0981,0;10.866,16.0981,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;9,24.5981,0;10,24.5981,0;10,21.5981,0;9,21.5981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,7.0981,0;9.866,7.0981,0;9,23.5981,0;10,23.5981,0;10,22.5981,0;9,22.5981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,11.0981,0;10.866,11.0981,0;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	ChEBI191325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191325.sdf