CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180715 (96504)

Formula C₄₇H₈₈O₆

MW 749.21

InChIKey LKQZQPJLOPLSMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 140

Rotat_Bonds 45

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 17.44

logP 14.6441

PSA 78.9

MR 231.424

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.60151

PM7_Total_Energy_ev -8737.93898

PM7_Electronic_Energy_ev -114357.59049

PM7_Dipole_Debye 5.43822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.876

PM7_COSMO_Area_square_ang 825.1

PM7_COSMO_Volue_cubic_ang 1120.43

PM7_Electron_Affinity_ev -0.876

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 10.497

PM7_Global_Hardness_ev 5.2485

PM7_Global_Softness_ev 0.1905306277984186

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.312125

PM7_Electrophilicity_ev 1.8213543155187197

OPENEYE_Name [(1~{S})-1-(tetradecanoyloxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] hexadecanoate

SMILES C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCCCCCCCC

InChI 1/C47H88O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h14,17,44H,4-13,15-16,18-43H2,1-3H3

InChI_3D 1S/C47H88O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h14,17,44H,4-13,15-16,18-43H2,1-3H3/b17-14-/t44-/m1/s1

AuxInfo 1/0/N:8,6,7,16,14,15,23,17,22,29,9,28,34,1,33,38,2,37,42,10,41,44,43,18,39,40,24,35,36,30,31,32,25,26,27,19,20,21,11,12,13,45,46,47,3,4,5,48,49,50,51,52,53/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s14;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42s43;;;s45s46;d3;d4;d5;s3s45;s4s46;s5s47;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s45;s46;s46;s47;/rC:;-.5,-.866,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-26.5,-2.5981,0;-10.134,-18.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-25.5,-2.5981,0;-10.134,-17.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-24.5,-2.5981,0;-10.134,-16.2321,0;-3.5,-.866,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-23.5,-2.5981,0;-10.134,-15.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-22.5,-2.5981,0;-10.134,-14.2321,0;-18.5,-2.5981,0;-10.134,-8.2321,0;-21.5,-2.5981,0;-10.134,-13.2321,0;-19.5,-2.5981,0;-10.134,-9.2321,0;-20.5,-2.5981,0;-10.134,-12.2321,0;-10.134,-10.2321,0;-10.134,-11.2321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-9,0,0;-13,-3.4641,0;-9.2679,-2.7321,0;-9,-1.7321,0;-13,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27,-2.5981,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-10.134,-18.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-23.5,-2.0981,0;-23.5,-3.0981,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;

Duplicates ChEBI180715

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180715.sdf

Formula	C₄₇H₈₈O₆
MW	749.21
InChIKey	LKQZQPJLOPLSMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	140
Rotat_Bonds	45
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	17.44
logP	14.6441
PSA	78.9
MR	231.424
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.60151
PM7_Total_Energy_ev	-8737.93898
PM7_Electronic_Energy_ev	-114357.59049
PM7_Dipole_Debye	5.43822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.876
PM7_COSMO_Area_square_ang	825.1
PM7_COSMO_Volue_cubic_ang	1120.43
PM7_Electron_Affinity_ev	-0.876
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	10.497
PM7_Global_Hardness_ev	5.2485
PM7_Global_Softness_ev	0.1905306277984186
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.312125
PM7_Electrophilicity_ev	1.8213543155187197
OPENEYE_Name	[(1~{S})-1-(tetradecanoyloxymethyl)-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] hexadecanoate
SMILES	C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCCCCCCCC
InChI	1/C47H88O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h14,17,44H,4-13,15-16,18-43H2,1-3H3
InChI_3D	1S/C47H88O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h14,17,44H,4-13,15-16,18-43H2,1-3H3/b17-14-/t44-/m1/s1
AuxInfo	1/0/N:8,6,7,16,14,15,23,17,22,29,9,28,34,1,33,38,2,37,42,10,41,44,43,18,39,40,24,35,36,30,31,32,25,26,27,19,20,21,11,12,13,45,46,47,3,4,5,48,49,50,51,52,53/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s14;s10;s11;s12;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24s25;s26;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42s43;;;s45s46;d3;d4;d5;s3s45;s4s46;s5s47;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s45;s46;s46;s47;/rC:;-.5,-.866,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-26.5,-2.5981,0;-10.134,-18.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-25.5,-2.5981,0;-10.134,-17.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-24.5,-2.5981,0;-10.134,-16.2321,0;-3.5,-.866,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-23.5,-2.5981,0;-10.134,-15.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-22.5,-2.5981,0;-10.134,-14.2321,0;-18.5,-2.5981,0;-10.134,-8.2321,0;-21.5,-2.5981,0;-10.134,-13.2321,0;-19.5,-2.5981,0;-10.134,-9.2321,0;-20.5,-2.5981,0;-10.134,-12.2321,0;-10.134,-10.2321,0;-10.134,-11.2321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-9,0,0;-13,-3.4641,0;-9.2679,-2.7321,0;-9,-1.7321,0;-13,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27,-2.5981,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-10.134,-18.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-23.5,-2.0981,0;-23.5,-3.0981,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
Duplicates	ChEBI180715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180715.sdf