CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190793 (104682)

Formula C₃₉H₆₂O₅

MW 610.92

InChIKey SHLHYPMEWIXGTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 32

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 9.58

logP 10.3887

PSA 72.83

MR 190.001

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.00852

PM7_Total_Energy_ev -7103.18194

PM7_Electronic_Energy_ev -86369.00332

PM7_Dipole_Debye 1.95892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.816

PM7_COSMO_Area_square_ang 623.45

PM7_COSMO_Volue_cubic_ang 916.04

PM7_Electron_Affinity_ev -0.816

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 10.345

PM7_Global_Hardness_ev 5.1725

PM7_Global_Softness_ev 0.1933301111648139

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.293125

PM7_Electrophilicity_ev 1.8346150072498792

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

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

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

InChI 1/C39H62O5/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/h5,7,11-14,17-20,23-26,37,40H,3-4,6,8-10,15-16,21-22,27-36H2,1-2H3

InChI_3D 1S/C39H62O5/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/h5,7,11-14,17-20,23-26,37,40H,3-4,6,8-10,15-16,21-22,27-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m0/s1

AuxInfo 1/0/N:17,18,24,30,11,36,7,33,20,27,3,14,1,10,19,23,2,6,4,5,21,22,8,9,12,13,25,26,31,32,34,35,28,29,37,38,39,15,16,42,40,41,43,44/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28s31;s29s32;s30s33;;;s37s38;d15;d16;s37;s15s38;s16s39;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;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2.2942,15.7583,0;3.1603,15.2583,0;.5,-2.5981,0;-1.5,4.3301,0;.5622,14.7583,0;3.1603,13.2583,0;0,-3.4641,0;-1,5.1962,0;-.3038,15.2583,0;4.0263,12.7583,0;-3.5,9.5263,0;-4.634,12.7583,0;-2,-3.4641,0;4.0263,7.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.4282,15.2583,0;3.1603,14.2583,0;-1,-3.4641,0;-1.5,6.0622,0;-1.1699,14.7583,0;4.0263,11.7583,0;-3,8.6603,0;-3.7679,13.2583,0;4.0263,8.7583,0;-2,6.9282,0;-2.0359,14.2583,0;4.0263,10.7583,0;-2.5,7.7942,0;-2.9019,13.7583,0;4.0263,9.7583,0;-6,12.1244,0;-5,10.3923,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,13.2583,0;-6.5,12.9904,0;-4.5,9.5263,0;-4.634,11.7583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;2.2942,16.2583,0;3.5933,15.5083,0;1,-2.5981,0;-2,4.3301,0;.5622,14.2583,0;2.7272,13.0083,0;.25,-3.8971,0;-.5,5.1962,0;-.3038,15.7583,0;4.4593,13.0083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;3.5263,7.7583,0;4.5263,7.7583,0;4.0263,7.2583,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.6782,14.8253,0;1.1782,15.6913,0;2.6603,14.2583,0;3.6603,14.2583,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-.9199,14.3253,0;-1.4199,15.1913,0;3.5263,11.7583,0;4.5263,11.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-4.0179,13.6913,0;-3.5179,12.8253,0;4.5263,8.7583,0;3.5263,8.7583,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.7859,13.8253,0;-2.2859,14.6913,0;3.5263,10.7583,0;4.5263,10.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-3.1519,14.1913,0;-2.6519,13.3253,0;4.5263,9.7583,0;3.5263,9.7583,0;-6.433,11.8744,0;-5.567,12.3744,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.933,11.0083,0;-7,12.9904,0;

Duplicates ChEBI190793

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190793.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190793.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190793.sdf

Formula	C₃₉H₆₂O₅
MW	610.92
InChIKey	SHLHYPMEWIXGTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	32
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	9.58
logP	10.3887
PSA	72.83
MR	190.001
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.00852
PM7_Total_Energy_ev	-7103.18194
PM7_Electronic_Energy_ev	-86369.00332
PM7_Dipole_Debye	1.95892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.816
PM7_COSMO_Area_square_ang	623.45
PM7_COSMO_Volue_cubic_ang	916.04
PM7_Electron_Affinity_ev	-0.816
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	10.345
PM7_Global_Hardness_ev	5.1725
PM7_Global_Softness_ev	0.1933301111648139
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.293125
PM7_Electrophilicity_ev	1.8346150072498792
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C39H62O5/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/h5,7,11-14,17-20,23-26,37,40H,3-4,6,8-10,15-16,21-22,27-36H2,1-2H3
InChI_3D	1S/C39H62O5/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/h5,7,11-14,17-20,23-26,37,40H,3-4,6,8-10,15-16,21-22,27-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m0/s1
AuxInfo	1/0/N:17,18,24,30,11,36,7,33,20,27,3,14,1,10,19,23,2,6,4,5,21,22,8,9,12,13,25,26,31,32,34,35,28,29,37,38,39,15,16,42,40,41,43,44/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25;s26;s27;s28s31;s29s32;s30s33;;;s37s38;d15;d16;s37;s15s38;s16s39;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;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2.2942,15.7583,0;3.1603,15.2583,0;.5,-2.5981,0;-1.5,4.3301,0;.5622,14.7583,0;3.1603,13.2583,0;0,-3.4641,0;-1,5.1962,0;-.3038,15.2583,0;4.0263,12.7583,0;-3.5,9.5263,0;-4.634,12.7583,0;-2,-3.4641,0;4.0263,7.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.4282,15.2583,0;3.1603,14.2583,0;-1,-3.4641,0;-1.5,6.0622,0;-1.1699,14.7583,0;4.0263,11.7583,0;-3,8.6603,0;-3.7679,13.2583,0;4.0263,8.7583,0;-2,6.9282,0;-2.0359,14.2583,0;4.0263,10.7583,0;-2.5,7.7942,0;-2.9019,13.7583,0;4.0263,9.7583,0;-6,12.1244,0;-5,10.3923,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,13.2583,0;-6.5,12.9904,0;-4.5,9.5263,0;-4.634,11.7583,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;2.2942,16.2583,0;3.5933,15.5083,0;1,-2.5981,0;-2,4.3301,0;.5622,14.2583,0;2.7272,13.0083,0;.25,-3.8971,0;-.5,5.1962,0;-.3038,15.7583,0;4.4593,13.0083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;3.5263,7.7583,0;4.5263,7.7583,0;4.0263,7.2583,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.6782,14.8253,0;1.1782,15.6913,0;2.6603,14.2583,0;3.6603,14.2583,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-.9199,14.3253,0;-1.4199,15.1913,0;3.5263,11.7583,0;4.5263,11.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-4.0179,13.6913,0;-3.5179,12.8253,0;4.5263,8.7583,0;3.5263,8.7583,0;-2.433,6.6782,0;-1.567,7.1782,0;-1.7859,13.8253,0;-2.2859,14.6913,0;3.5263,10.7583,0;4.5263,10.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-3.1519,14.1913,0;-2.6519,13.3253,0;4.5263,9.7583,0;3.5263,9.7583,0;-6.433,11.8744,0;-5.567,12.3744,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.933,11.0083,0;-7,12.9904,0;
Duplicates	ChEBI190793
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190793.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190793.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190793.sdf