CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178778 (94872)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey MJWHXLXIIOVIBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 45

Unbranched_Chain 19

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 18.26

logP 14.724

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.61304

PM7_Total_Energy_ev -8765.66978

PM7_Electronic_Energy_ev -110546.46636

PM7_Dipole_Debye 4.78884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 0.892

PM7_COSMO_Area_square_ang 873.28

PM7_COSMO_Volue_cubic_ang 1125.03

PM7_Electron_Affinity_ev -0.892

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.57

PM7_Global_Hardness_ev 5.785

PM7_Global_Softness_ev 0.17286084701815038

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.44625

PM7_Electrophilicity_ev 2.069269576490925

OPENEYE_Name [(2~{R})-3-decanoyloxy-2-(12-methyltridecanoyloxy)propyl] icosanoate

SMILES C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC

InChI 1/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-12-10-8-6-2)53-47(50)40-36-32-28-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3

InChI_3D 1S/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-12-10-8-6-2)53-47(50)40-36-32-28-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,33,35,37,39,38,36,34,31,28,32,29,23,40,24,25,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s27;s28;s29;s30;s31;s33;s34;s35;s36;s37s38;s32;s40;s41;s42;;;s6s7s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;-4.5,-7.7942,0;-9.9904,16.1603,0;-10.2583,8.9641,0;-11.6244,8.5981,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4,-6.9282,0;-9.1243,15.6603,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-3.5,-6.0622,0;-8.2583,15.1603,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-3,-5.1962,0;-7.3923,14.6603,0;-2,-3.4641,0;3,8.6603,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-6.5263,14.1603,0;2.134,9.1603,0;-5.5622,5.0981,0;-5.6602,13.6603,0;1.268,9.6603,0;-6.4282,5.5981,0;-4.7942,13.1603,0;.4019,10.1603,0;-3.9282,12.6603,0;-.4641,10.6603,0;-3.0622,12.1603,0;-1.3301,11.1603,0;-2.1961,11.6603,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-9.0263,7.0981,0;-9.8923,7.5981,0;0,1.7321,0;1,3.4641,0;-10.7583,8.0981,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-10.2404,15.7272,0;-9.7404,16.5933,0;-10.4234,16.4103,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-12.0574,8.8481,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-8.8743,16.0933,0;-9.3743,15.2272,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-8.0083,15.5933,0;-8.5083,14.7272,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.067,8.0442,0;2.933,7.5442,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-7.1423,15.0933,0;-7.6423,14.2272,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.433,8.4103,0;3.25,9.0933,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.2763,14.5933,0;-6.7763,13.7272,0;1.884,8.7272,0;2.384,9.5933,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-5.4102,14.0933,0;-5.9102,13.2272,0;1.018,9.2272,0;1.518,10.0933,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-4.5442,13.5933,0;-5.0442,12.7272,0;.1519,9.7272,0;.6519,10.5933,0;-3.6782,13.0933,0;-4.1782,12.2272,0;-.7141,10.2272,0;-.2141,11.0933,0;-2.8122,12.5933,0;-3.3122,11.7272,0;-1.5801,10.7272,0;-1.0801,11.5933,0;-1.9461,12.0933,0;-2.4461,11.2272,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;-11.0083,7.6651,0;.933,2.3481,0;

Duplicates ChEBI178778;ChEBI178902

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178778.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	MJWHXLXIIOVIBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	45
Unbranched_Chain	19
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	18.26
logP	14.724
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.61304
PM7_Total_Energy_ev	-8765.66978
PM7_Electronic_Energy_ev	-110546.46636
PM7_Dipole_Debye	4.78884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	0.892
PM7_COSMO_Area_square_ang	873.28
PM7_COSMO_Volue_cubic_ang	1125.03
PM7_Electron_Affinity_ev	-0.892
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.57
PM7_Global_Hardness_ev	5.785
PM7_Global_Softness_ev	0.17286084701815038
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.44625
PM7_Electrophilicity_ev	2.069269576490925
OPENEYE_Name	[(2~{R})-3-decanoyloxy-2-(12-methyltridecanoyloxy)propyl] icosanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-12-10-8-6-2)53-47(50)40-36-32-28-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-30-25-12-10-8-6-2)53-47(50)40-36-32-28-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,33,35,37,39,38,36,34,31,28,32,29,23,40,24,25,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s27;s28;s29;s30;s31;s33;s34;s35;s36;s37s38;s32;s40;s41;s42;;;s6s7s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;-4.5,-7.7942,0;-9.9904,16.1603,0;-10.2583,8.9641,0;-11.6244,8.5981,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4,-6.9282,0;-9.1243,15.6603,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-3.5,-6.0622,0;-8.2583,15.1603,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-3,-5.1962,0;-7.3923,14.6603,0;-2,-3.4641,0;3,8.6603,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-6.5263,14.1603,0;2.134,9.1603,0;-5.5622,5.0981,0;-5.6602,13.6603,0;1.268,9.6603,0;-6.4282,5.5981,0;-4.7942,13.1603,0;.4019,10.1603,0;-3.9282,12.6603,0;-.4641,10.6603,0;-3.0622,12.1603,0;-1.3301,11.1603,0;-2.1961,11.6603,0;-7.2942,6.0981,0;-8.1603,6.5981,0;-9.0263,7.0981,0;-9.8923,7.5981,0;0,1.7321,0;1,3.4641,0;-10.7583,8.0981,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-10.2404,15.7272,0;-9.7404,16.5933,0;-10.4234,16.4103,0;-9.8253,8.7141,0;-10.6913,9.2141,0;-10.0083,9.3971,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-12.0574,8.8481,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-8.8743,16.0933,0;-9.3743,15.2272,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-2.7141,4.0311,0;-3.2141,3.1651,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-8.0083,15.5933,0;-8.5083,14.7272,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.067,8.0442,0;2.933,7.5442,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-7.1423,15.0933,0;-7.6423,14.2272,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.433,8.4103,0;3.25,9.0933,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.2763,14.5933,0;-6.7763,13.7272,0;1.884,8.7272,0;2.384,9.5933,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-5.4102,14.0933,0;-5.9102,13.2272,0;1.018,9.2272,0;1.518,10.0933,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-4.5442,13.5933,0;-5.0442,12.7272,0;.1519,9.7272,0;.6519,10.5933,0;-3.6782,13.0933,0;-4.1782,12.2272,0;-.7141,10.2272,0;-.2141,11.0933,0;-2.8122,12.5933,0;-3.3122,11.7272,0;-1.5801,10.7272,0;-1.0801,11.5933,0;-1.9461,12.0933,0;-2.4461,11.2272,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;-11.0083,7.6651,0;.933,2.3481,0;
Duplicates	ChEBI178778;ChEBI178902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178778.sdf