CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178849 (94934)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey POUXPLMYOXKKOZ-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 17

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 -480.61797

PM7_Total_Energy_ev -8765.50412

PM7_Electronic_Energy_ev -124824.84886

PM7_Dipole_Debye 3.49184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.578

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 750.04

PM7_COSMO_Volue_cubic_ang 1150.31

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 10.578

PM7_Energy_Gap_ev 11.42

PM7_Global_Hardness_ev 5.71

PM7_Global_Softness_ev 0.17513134851138354

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.4275

PM7_Electrophilicity_ev 2.0750809106830124

OPENEYE_Name [(2~{S})-3-decanoyloxy-2-tridecanoyloxy-propyl] 19-methylicosanoate

SMILES C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

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

InChI_3D 1S/C47H90O6/c1-5-7-9-11-13-14-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-21-19-17-15-16-18-20-22-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,32,35,36,34,37,33,38,31,39,29,28,23,40,24,25,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s29s30;s31;s33;s34;s35;s36;s37;s38;s39;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;-11.6244,8.5981,0;-12.7224,15.4282,0;-14.0885,15.0622,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4,-6.9282,0;-10.7583,8.0981,0;-1,-1.7321,0;.634,6.5622,0;-2.9641,3.5981,0;-3.5,-6.0622,0;-9.8923,7.5981,0;-1.5,-2.5981,0;-.232,7.0622,0;-3.8301,4.0981,0;-3,-5.1962,0;-9.0263,7.0981,0;-2,-3.4641,0;-1.0981,7.5622,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-8.1603,6.5981,0;-1.9641,8.0622,0;-5.5622,5.0981,0;-7.2942,6.0981,0;-2.8301,8.5622,0;-6.4282,5.5981,0;-3.6961,9.0622,0;-4.5622,9.5622,0;-5.4282,10.0622,0;-6.2942,10.5622,0;-7.1602,11.0622,0;-8.0263,11.5622,0;-8.8923,12.0622,0;-9.7583,12.5622,0;-10.6243,13.0622,0;-11.4904,13.5622,0;-12.3564,14.0622,0;0,1.7321,0;1,3.4641,0;-13.2224,14.5622,0;.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;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;-12.2894,15.1782,0;-13.1554,15.6782,0;-12.4724,15.8612,0;-13.8385,15.4952,0;-14.3385,14.6292,0;-14.5215,15.3122,0;-.067,-1.116,0;-.933,-.616,0;1.75,6.4952,0;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;-10.5083,8.5311,0;-11.0083,7.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.384,6.1292,0;.884,6.9952,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.482,6.6292,0;.018,7.4952,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.3481,7.1292,0;-.8481,7.9952,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-2.2141,7.6292,0;-1.7141,8.4952,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-3.0801,8.1292,0;-2.5801,8.9952,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.4461,9.4952,0;-3.9462,8.6292,0;-4.3122,9.9952,0;-4.8122,9.1292,0;-5.1782,10.4952,0;-5.6782,9.6292,0;-6.0442,10.9952,0;-6.5442,10.1292,0;-6.9102,11.4952,0;-7.4102,10.6292,0;-7.7763,11.9952,0;-8.2763,11.1292,0;-8.6423,12.4952,0;-9.1423,11.6292,0;-9.5083,12.9952,0;-10.0083,12.1292,0;-10.3743,13.4952,0;-10.8743,12.6292,0;-11.2404,13.9952,0;-11.7404,13.1292,0;-12.1064,14.4952,0;-12.6064,13.6292,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-13.4724,14.1292,0;.933,2.3481,0;

Duplicates ChEBI178849;ChEBI178888

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178849.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178849.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178849.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	POUXPLMYOXKKOZ-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	17
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	-480.61797
PM7_Total_Energy_ev	-8765.50412
PM7_Electronic_Energy_ev	-124824.84886
PM7_Dipole_Debye	3.49184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.578
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	750.04
PM7_COSMO_Volue_cubic_ang	1150.31
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	10.578
PM7_Energy_Gap_ev	11.42
PM7_Global_Hardness_ev	5.71
PM7_Global_Softness_ev	0.17513134851138354
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.4275
PM7_Electrophilicity_ev	2.0750809106830124
OPENEYE_Name	[(2~{S})-3-decanoyloxy-2-tridecanoyloxy-propyl] 19-methylicosanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-5-7-9-11-13-14-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-21-19-17-15-16-18-20-22-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-13-14-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-21-19-17-15-16-18-20-22-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,32,35,36,34,37,33,38,31,39,29,28,23,40,24,25,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s29s30;s31;s33;s34;s35;s36;s37;s38;s39;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;-11.6244,8.5981,0;-12.7224,15.4282,0;-14.0885,15.0622,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4,-6.9282,0;-10.7583,8.0981,0;-1,-1.7321,0;.634,6.5622,0;-2.9641,3.5981,0;-3.5,-6.0622,0;-9.8923,7.5981,0;-1.5,-2.5981,0;-.232,7.0622,0;-3.8301,4.0981,0;-3,-5.1962,0;-9.0263,7.0981,0;-2,-3.4641,0;-1.0981,7.5622,0;-4.6962,4.5981,0;-2.5,-4.3301,0;-8.1603,6.5981,0;-1.9641,8.0622,0;-5.5622,5.0981,0;-7.2942,6.0981,0;-2.8301,8.5622,0;-6.4282,5.5981,0;-3.6961,9.0622,0;-4.5622,9.5622,0;-5.4282,10.0622,0;-6.2942,10.5622,0;-7.1602,11.0622,0;-8.0263,11.5622,0;-8.8923,12.0622,0;-9.7583,12.5622,0;-10.6243,13.0622,0;-11.4904,13.5622,0;-12.3564,14.0622,0;0,1.7321,0;1,3.4641,0;-13.2224,14.5622,0;.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;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.0574,8.8481,0;-12.2894,15.1782,0;-13.1554,15.6782,0;-12.4724,15.8612,0;-13.8385,15.4952,0;-14.3385,14.6292,0;-14.5215,15.3122,0;-.067,-1.116,0;-.933,-.616,0;1.75,6.4952,0;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;-10.5083,8.5311,0;-11.0083,7.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;.384,6.1292,0;.884,6.9952,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.482,6.6292,0;.018,7.4952,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.3481,7.1292,0;-.8481,7.9952,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-2.2141,7.6292,0;-1.7141,8.4952,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;-3.0801,8.1292,0;-2.5801,8.9952,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.4461,9.4952,0;-3.9462,8.6292,0;-4.3122,9.9952,0;-4.8122,9.1292,0;-5.1782,10.4952,0;-5.6782,9.6292,0;-6.0442,10.9952,0;-6.5442,10.1292,0;-6.9102,11.4952,0;-7.4102,10.6292,0;-7.7763,11.9952,0;-8.2763,11.1292,0;-8.6423,12.4952,0;-9.1423,11.6292,0;-9.5083,12.9952,0;-10.0083,12.1292,0;-10.3743,13.4952,0;-10.8743,12.6292,0;-11.2404,13.9952,0;-11.7404,13.1292,0;-12.1064,14.4952,0;-12.6064,13.6292,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-13.4724,14.1292,0;.933,2.3481,0;
Duplicates	ChEBI178849;ChEBI178888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178849.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178849.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178849.sdf