CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178277 (94408)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey BYLXXZYUDXCZFN-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 -253.8592

PM7_Total_Energy_ev -7130.92013

PM7_Electronic_Energy_ev -90205.29502

PM7_Dipole_Debye 1.86213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev 0.877

PM7_COSMO_Area_square_ang 578.22

PM7_COSMO_Volue_cubic_ang 935.42

PM7_Electron_Affinity_ev -0.877

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 10.37

PM7_Global_Hardness_ev 5.185

PM7_Global_Softness_ev 0.19286403085824494

PM7_Chemical_Potential_ev -4.308

PM7_Electronigativity_ev 4.308

PM7_Back_Donation_Energy_ev -1.29625

PM7_Electrophilicity_ev 1.7896686595949856

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=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/h6,8,11-14,17-20,24,26,37,40H,3-5,7,9-10,15-16,21-23,25,27-36H2,1-2H3

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/h6,8,11-14,17-20,24,26,37,40H,3-5,7,9-10,15-16,21-23,25,27-36H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t37-/m0/s1

AuxInfo 1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,4,24,19,30,6,34,10,36,22,35,28,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26s28;s27s29;s30;s31;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;-2,1.7321,0;.5,-2.5981,0;-3,0,0;4.7583,-12.5622,0;3.0263,-11.5622,0;0,-3.4641,0;-4,0,0;4.7583,-13.5622,0;3.0263,-10.5622,0;-3.9019,-6.5622,0;-6.5,-4.3301,0;-2,-3.4641,0;9.0885,-16.0622,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;3.8923,-12.0622,0;-1,-3.4641,0;-4.5,-.866,0;5.6244,-14.0622,0;2.1603,-10.0622,0;-3.0359,-7.0622,0;-6,-3.4641,0;8.2224,-15.5622,0;-5,-1.7321,0;6.4904,-14.5622,0;1.2942,-9.5622,0;-2.1699,-7.5622,0;-5.5,-2.5981,0;7.3564,-15.0622,0;.4282,-9.0622,0;-1.3038,-8.0622,0;-.4378,-8.5622,0;-7.366,-5.5622,0;-5.634,-6.5622,0;-6.5,-6.0622,0;-3.9019,-5.5622,0;-7.5,-4.3301,0;-8.232,-5.0622,0;-4.768,-7.0622,0;-6,-5.1962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;5.1913,-12.3122,0;2.5933,-11.8122,0;.25,-3.8971,0;-4.25,.433,0;4.3253,-13.8122,0;3.4593,-10.3122,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.3385,-15.6292,0;8.8385,-16.4952,0;9.5215,-16.3122,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;3.6423,-12.4952,0;4.1423,-11.6292,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;5.8744,-13.6292,0;5.3744,-14.4952,0;1.9103,-10.4952,0;2.4103,-9.6292,0;-2.7859,-6.6292,0;-3.2859,-7.4952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;7.9724,-15.9952,0;8.4724,-15.1292,0;-4.567,-1.9821,0;-5.433,-1.482,0;6.7404,-14.1292,0;6.2404,-14.9952,0;1.0442,-9.9952,0;1.5442,-9.1292,0;-1.9199,-7.1292,0;-2.4199,-7.9952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;7.1064,-15.4952,0;7.6064,-14.6292,0;.1782,-9.4952,0;.6782,-8.6292,0;-1.0538,-7.6292,0;-1.5538,-8.4952,0;-.6878,-8.9952,0;-.1878,-8.1292,0;-7.616,-5.9952,0;-7.116,-5.1292,0;-5.384,-6.1292,0;-5.884,-6.9952,0;-6.75,-6.4952,0;-8.6651,-5.3122,0;

Duplicates ChEBI178277

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178277.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	BYLXXZYUDXCZFN-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	-253.8592
PM7_Total_Energy_ev	-7130.92013
PM7_Electronic_Energy_ev	-90205.29502
PM7_Dipole_Debye	1.86213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	0.877
PM7_COSMO_Area_square_ang	578.22
PM7_COSMO_Volue_cubic_ang	935.42
PM7_Electron_Affinity_ev	-0.877
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	10.37
PM7_Global_Hardness_ev	5.185
PM7_Global_Softness_ev	0.19286403085824494
PM7_Chemical_Potential_ev	-4.308
PM7_Electronigativity_ev	4.308
PM7_Back_Donation_Energy_ev	-1.29625
PM7_Electrophilicity_ev	1.7896686595949856
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=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/h6,8,11-14,17-20,24,26,37,40H,3-5,7,9-10,15-16,21-23,25,27-36H2,1-2H3
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/h6,8,11-14,17-20,24,26,37,40H,3-5,7,9-10,15-16,21-23,25,27-36H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t37-/m0/s1
AuxInfo	1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,4,24,19,30,6,34,10,36,22,35,28,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25;s26s28;s27s29;s30;s31;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;-2,1.7321,0;.5,-2.5981,0;-3,0,0;4.7583,-12.5622,0;3.0263,-11.5622,0;0,-3.4641,0;-4,0,0;4.7583,-13.5622,0;3.0263,-10.5622,0;-3.9019,-6.5622,0;-6.5,-4.3301,0;-2,-3.4641,0;9.0885,-16.0622,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;3.8923,-12.0622,0;-1,-3.4641,0;-4.5,-.866,0;5.6244,-14.0622,0;2.1603,-10.0622,0;-3.0359,-7.0622,0;-6,-3.4641,0;8.2224,-15.5622,0;-5,-1.7321,0;6.4904,-14.5622,0;1.2942,-9.5622,0;-2.1699,-7.5622,0;-5.5,-2.5981,0;7.3564,-15.0622,0;.4282,-9.0622,0;-1.3038,-8.0622,0;-.4378,-8.5622,0;-7.366,-5.5622,0;-5.634,-6.5622,0;-6.5,-6.0622,0;-3.9019,-5.5622,0;-7.5,-4.3301,0;-8.232,-5.0622,0;-4.768,-7.0622,0;-6,-5.1962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;5.1913,-12.3122,0;2.5933,-11.8122,0;.25,-3.8971,0;-4.25,.433,0;4.3253,-13.8122,0;3.4593,-10.3122,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.3385,-15.6292,0;8.8385,-16.4952,0;9.5215,-16.3122,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;3.6423,-12.4952,0;4.1423,-11.6292,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;5.8744,-13.6292,0;5.3744,-14.4952,0;1.9103,-10.4952,0;2.4103,-9.6292,0;-2.7859,-6.6292,0;-3.2859,-7.4952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;7.9724,-15.9952,0;8.4724,-15.1292,0;-4.567,-1.9821,0;-5.433,-1.482,0;6.7404,-14.1292,0;6.2404,-14.9952,0;1.0442,-9.9952,0;1.5442,-9.1292,0;-1.9199,-7.1292,0;-2.4199,-7.9952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;7.1064,-15.4952,0;7.6064,-14.6292,0;.1782,-9.4952,0;.6782,-8.6292,0;-1.0538,-7.6292,0;-1.5538,-8.4952,0;-.6878,-8.9952,0;-.1878,-8.1292,0;-7.616,-5.9952,0;-7.116,-5.1292,0;-5.384,-6.1292,0;-5.884,-6.9952,0;-6.75,-6.4952,0;-8.6651,-5.3122,0;
Duplicates	ChEBI178277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178277.sdf