CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178279 (94409)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey QSEJQXZIIUGBTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 107

Rotat_Bonds 33

Unbranched_Chain 17

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 10.23

logP 10.6127

PSA 72.83

MR 190.475

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.63075

PM7_Total_Energy_ev -7130.93822

PM7_Electronic_Energy_ev -88456.96888

PM7_Dipole_Debye 2.50607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.895

PM7_COSMO_Area_square_ang 591.83

PM7_COSMO_Volue_cubic_ang 906.87

PM7_Electron_Affinity_ev -0.895

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 10.373

PM7_Global_Hardness_ev 5.1865

PM7_Global_Softness_ev 0.19280825219319386

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.296625

PM7_Electrophilicity_ev 1.7754721151065265

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

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

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

InChI 1/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,37,40H,3-4,6,8-10,15-16,21-22,24,26-36H2,1-2H3

InChI_3D 1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,37,40H,3-4,6,8-10,15-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t37-/m0/s1

AuxInfo 1/0/N:15,16,21,27,9,33,5,29,18,23,3,11,1,7,17,20,2,8,4,12,19,24,6,30,10,34,22,36,28,35,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27s29;s30;s32;s34s35;;;s37s38;d13;d14;s37;s13s38;s14s39;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;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;9.5,14.5981,0;9.5,12.5981,0;0,-3.4641,0;2,3.4641,0;8.634,15.0981,0;10.366,12.0981,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;8.634,20.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.5,13.5981,0;-1,-3.4641,0;3,3.4641,0;8.634,16.0981,0;10.366,11.0981,0;6,3.4641,0;10.366,5.0981,0;8.634,19.0981,0;4,3.4641,0;8.634,17.0981,0;10.366,10.0981,0;5,3.4641,0;10.366,6.0981,0;8.634,18.0981,0;10.366,9.0981,0;10.366,7.0981,0;10.366,8.0981,0;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;9.933,14.8481,0;9.067,12.3481,0;.25,-3.8971,0;1.75,3.8971,0;8.201,14.8481,0;10.799,12.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.134,20.0981,0;8.134,20.0981,0;8.634,20.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9,13.5981,0;10,13.5981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.134,16.0981,0;8.134,16.0981,0;9.866,11.0981,0;10.866,11.0981,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;8.134,19.0981,0;9.134,19.0981,0;4,2.9641,0;4,3.9641,0;9.134,17.0981,0;8.134,17.0981,0;9.866,10.0981,0;10.866,10.0981,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;8.134,18.0981,0;9.134,18.0981,0;9.866,9.0981,0;10.866,9.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,8.0981,0;10.866,8.0981,0;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 ChEBI178279

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178279.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	QSEJQXZIIUGBTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	107
Rotat_Bonds	33
Unbranched_Chain	17
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	10.23
logP	10.6127
PSA	72.83
MR	190.475
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.63075
PM7_Total_Energy_ev	-7130.93822
PM7_Electronic_Energy_ev	-88456.96888
PM7_Dipole_Debye	2.50607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.895
PM7_COSMO_Area_square_ang	591.83
PM7_COSMO_Volue_cubic_ang	906.87
PM7_Electron_Affinity_ev	-0.895
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	10.373
PM7_Global_Hardness_ev	5.1865
PM7_Global_Softness_ev	0.19280825219319386
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.296625
PM7_Electrophilicity_ev	1.7754721151065265
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,37,40H,3-4,6,8-10,15-16,21-22,24,26-36H2,1-2H3
InChI_3D	1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,37,40H,3-4,6,8-10,15-16,21-22,24,26-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-/t37-/m0/s1
AuxInfo	1/0/N:15,16,21,27,9,33,5,29,18,23,3,11,1,7,17,20,2,8,4,12,19,24,6,30,10,34,22,36,28,35,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27s29;s30;s32;s34s35;;;s37s38;d13;d14;s37;s13s38;s14s39;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;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;9.5,14.5981,0;9.5,12.5981,0;0,-3.4641,0;2,3.4641,0;8.634,15.0981,0;10.366,12.0981,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;8.634,20.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.5,13.5981,0;-1,-3.4641,0;3,3.4641,0;8.634,16.0981,0;10.366,11.0981,0;6,3.4641,0;10.366,5.0981,0;8.634,19.0981,0;4,3.4641,0;8.634,17.0981,0;10.366,10.0981,0;5,3.4641,0;10.366,6.0981,0;8.634,18.0981,0;10.366,9.0981,0;10.366,7.0981,0;10.366,8.0981,0;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;9.933,14.8481,0;9.067,12.3481,0;.25,-3.8971,0;1.75,3.8971,0;8.201,14.8481,0;10.799,12.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.134,20.0981,0;8.134,20.0981,0;8.634,20.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9,13.5981,0;10,13.5981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.134,16.0981,0;8.134,16.0981,0;9.866,11.0981,0;10.866,11.0981,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;8.134,19.0981,0;9.134,19.0981,0;4,2.9641,0;4,3.9641,0;9.134,17.0981,0;8.134,17.0981,0;9.866,10.0981,0;10.866,10.0981,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;8.134,18.0981,0;9.134,18.0981,0;9.866,9.0981,0;10.866,9.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,8.0981,0;10.866,8.0981,0;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	ChEBI178279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178279.sdf