CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178274 (94405)

Formula C₃₉H₆₄O₅

MW 612.93

InChIKey QBTJRRWTWAXKSO-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 -252.6708

PM7_Total_Energy_ev -7130.89402

PM7_Electronic_Energy_ev -90723.38603

PM7_Dipole_Debye 1.62205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 573.62

PM7_COSMO_Volue_cubic_ang 931.72

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 10.49

PM7_Global_Hardness_ev 5.245

PM7_Global_Softness_ev 0.19065776930409914

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -1.31125

PM7_Electrophilicity_ev 1.7914418493803623

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

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/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/h5,7,11-14,17-20,24,26,37,40H,3-4,6,8-10,15-16,21-23,25,27-36H2,1-2H3

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

AuxInfo 1/0/N:15,16,21,27,9,33,5,29,17,23,1,11,2,7,18,20,8,4,12,3,24,19,30,6,34,10,36,22,35,28,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s8;s3s6;s4s7;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:;-.5,-.866,0;-13.5,-9.866,0;-12.634,-10.366,0;-1,1.7321,0;-13.5,-7.866,0;-12.634,-12.366,0;-2.5,-.866,0;-.5,2.5981,0;-14.366,-7.366,0;-11.768,-12.866,0;-3,-1.7321,0;-11,-1.7321,0;-14.366,-2.366,0;-1.5,4.3301,0;-11.768,-17.866,0;-.5,.866,0;-1.5,-.866,0;-13.5,-8.866,0;-12.634,-11.366,0;-1,3.4641,0;-14.366,-6.366,0;-11.768,-13.866,0;-4,-1.7321,0;-10,-1.7321,0;-14.366,-3.366,0;-11.768,-16.866,0;-14.366,-5.366,0;-11.768,-14.866,0;-5,-1.7321,0;-9,-1.7321,0;-14.366,-4.366,0;-11.768,-15.866,0;-6,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-14.5,-.866,0;-12.5,-.866,0;-13.5,-.866,0;-11.5,-2.5981,0;-15.232,-1.866,0;-15.5,-.866,0;-11.5,-.866,0;-13.5,-1.866,0;.5,0,0;-.25,-1.299,0;-13.933,-10.116,0;-12.201,-10.116,0;-1.5,1.7321,0;-13.067,-7.616,0;-13.067,-12.616,0;-2.75,-.433,0;0,2.5981,0;-14.799,-7.616,0;-11.3349,-12.616,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.268,-17.866,0;-11.268,-17.866,0;-11.768,-18.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13,-8.866,0;-14,-8.866,0;-13.134,-11.366,0;-12.134,-11.366,0;-1.433,3.2141,0;-.567,3.7141,0;-13.866,-6.366,0;-14.866,-6.366,0;-12.268,-13.866,0;-11.268,-13.866,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-14.866,-3.366,0;-13.866,-3.366,0;-11.268,-16.866,0;-12.268,-16.866,0;-13.866,-5.366,0;-14.866,-5.366,0;-12.268,-14.866,0;-11.268,-14.866,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-14.866,-4.366,0;-13.866,-4.366,0;-11.268,-15.866,0;-12.268,-15.866,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-14.5,-.366,0;-14.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-13.5,-.366,0;-15.75,-.433,0;

Duplicates ChEBI178274

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178274.sdf

Formula	C₃₉H₆₄O₅
MW	612.93
InChIKey	QBTJRRWTWAXKSO-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	-252.6708
PM7_Total_Energy_ev	-7130.89402
PM7_Electronic_Energy_ev	-90723.38603
PM7_Dipole_Debye	1.62205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	573.62
PM7_COSMO_Volue_cubic_ang	931.72
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	10.49
PM7_Global_Hardness_ev	5.245
PM7_Global_Softness_ev	0.19065776930409914
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-1.31125
PM7_Electrophilicity_ev	1.7914418493803623
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC)CC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/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/h5,7,11-14,17-20,24,26,37,40H,3-4,6,8-10,15-16,21-23,25,27-36H2,1-2H3
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/h5,7,11-14,17-20,24,26,37,40H,3-4,6,8-10,15-16,21-23,25,27-36H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,26-24-/t37-/m0/s1
AuxInfo	1/0/N:15,16,21,27,9,33,5,29,17,23,1,11,2,7,18,20,8,4,12,3,24,19,30,6,34,10,36,22,35,28,31,32,25,26,37,38,39,13,14,42,40,41,43,44/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;s1s5;s2s8;s3s6;s4s7;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:;-.5,-.866,0;-13.5,-9.866,0;-12.634,-10.366,0;-1,1.7321,0;-13.5,-7.866,0;-12.634,-12.366,0;-2.5,-.866,0;-.5,2.5981,0;-14.366,-7.366,0;-11.768,-12.866,0;-3,-1.7321,0;-11,-1.7321,0;-14.366,-2.366,0;-1.5,4.3301,0;-11.768,-17.866,0;-.5,.866,0;-1.5,-.866,0;-13.5,-8.866,0;-12.634,-11.366,0;-1,3.4641,0;-14.366,-6.366,0;-11.768,-13.866,0;-4,-1.7321,0;-10,-1.7321,0;-14.366,-3.366,0;-11.768,-16.866,0;-14.366,-5.366,0;-11.768,-14.866,0;-5,-1.7321,0;-9,-1.7321,0;-14.366,-4.366,0;-11.768,-15.866,0;-6,-1.7321,0;-8,-1.7321,0;-7,-1.7321,0;-14.5,-.866,0;-12.5,-.866,0;-13.5,-.866,0;-11.5,-2.5981,0;-15.232,-1.866,0;-15.5,-.866,0;-11.5,-.866,0;-13.5,-1.866,0;.5,0,0;-.25,-1.299,0;-13.933,-10.116,0;-12.201,-10.116,0;-1.5,1.7321,0;-13.067,-7.616,0;-13.067,-12.616,0;-2.75,-.433,0;0,2.5981,0;-14.799,-7.616,0;-11.3349,-12.616,0;-2.75,-2.1651,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-12.268,-17.866,0;-11.268,-17.866,0;-11.768,-18.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13,-8.866,0;-14,-8.866,0;-13.134,-11.366,0;-12.134,-11.366,0;-1.433,3.2141,0;-.567,3.7141,0;-13.866,-6.366,0;-14.866,-6.366,0;-12.268,-13.866,0;-11.268,-13.866,0;-4,-1.2321,0;-4,-2.2321,0;-10,-2.2321,0;-10,-1.2321,0;-14.866,-3.366,0;-13.866,-3.366,0;-11.268,-16.866,0;-12.268,-16.866,0;-13.866,-5.366,0;-14.866,-5.366,0;-12.268,-14.866,0;-11.268,-14.866,0;-5,-1.2321,0;-5,-2.2321,0;-9,-2.2321,0;-9,-1.2321,0;-14.866,-4.366,0;-13.866,-4.366,0;-11.268,-15.866,0;-12.268,-15.866,0;-6,-1.2321,0;-6,-2.2321,0;-8,-2.2321,0;-8,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-14.5,-.366,0;-14.5,-1.366,0;-12.5,-1.366,0;-12.5,-.366,0;-13.5,-.366,0;-15.75,-.433,0;
Duplicates	ChEBI178274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178274.sdf