CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178827 (94914)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey QIEPXDOZKOBASE-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 21

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 -476.48485

PM7_Total_Energy_ev -8765.60536

PM7_Electronic_Energy_ev -115276.9337

PM7_Dipole_Debye 3.86402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.687

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 832.63

PM7_COSMO_Volue_cubic_ang 1134.35

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 10.687

PM7_Energy_Gap_ev 11.585

PM7_Global_Hardness_ev 5.7925

PM7_Global_Softness_ev 0.17263703064307295

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.448125

PM7_Electrophilicity_ev 2.067857596029348

OPENEYE_Name [(1~{S})-1-(12-methyltridecanoyloxymethyl)-2-octanoyloxy-ethyl] docosanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCC

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

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

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,33,35,37,39,38,36,34,32,30,27,29,26,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37s38;s29;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:;2.5,4.3301,0;-1.2321,2.5981,0;-5.6962,2.134,0;-9.8564,15.6603,0;7.134,14.3564,0;8.5,14.7224,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-4.8301,1.634,0;-10.3564,14.7942,0;-1.366,-.366,0;3.5,6.0622,0;-2.9641,3.5981,0;-3.9641,1.134,0;-10.8564,13.9282,0;-2.2321,.134,0;4,6.9282,0;-3.8301,4.0981,0;-3.0981,.634,0;-11.3564,13.0622,0;4.5,7.7942,0;-4.6962,4.5981,0;-11.8564,12.1962,0;5,8.6603,0;-5.5622,5.0981,0;-12.3564,11.3301,0;5.5,9.5263,0;-6.4282,5.5981,0;-12.8564,10.4641,0;-7.2942,6.0981,0;-13.3564,9.5981,0;-8.1603,6.5981,0;-12.4904,9.0981,0;-9.0263,7.0981,0;-11.6244,8.5981,0;-9.8923,7.5981,0;-10.7583,8.0981,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;.5,2.5981,0;1,0,0;3,3.4641,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-10.2894,15.9103,0;-9.4234,15.4103,0;-9.6064,16.0933,0;6.884,13.9234,0;7.384,14.7894,0;6.701,14.6064,0;8.067,14.9724,0;8.933,14.4724,0;8.75,15.1554,0;-.75,-1.299,0;-.067,-1.116,0;3.433,4.9462,0;2.567,5.4462,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-9.9234,14.5442,0;-10.7894,15.0442,0;-1.616,-.799,0;-1.116,.067,0;3.933,5.8122,0;3.067,6.3122,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-10.4234,13.6782,0;-11.2894,14.1782,0;-2.4821,-.299,0;-1.9821,.567,0;4.433,6.6782,0;3.567,7.1782,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-10.9234,12.8122,0;-11.7894,13.3122,0;4.933,7.5442,0;4.067,8.0442,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-11.4234,11.9462,0;-12.2894,12.4462,0;5.433,8.4103,0;4.567,8.9103,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-11.9234,11.0801,0;-12.7894,11.5801,0;5.933,9.2763,0;5.067,9.7763,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-12.4234,10.2141,0;-13.2894,10.7141,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-13.7894,9.8481,0;-13.6064,9.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-9.2763,6.6651,0;-8.7763,7.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;6.433,10.1423,0;5.567,10.6423,0;6.933,11.0083,0;6.067,11.5083,0;7.433,11.8744,0;6.567,12.3744,0;7.067,13.2404,0;7.933,12.7404,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;.933,2.3481,0;

Duplicates ChEBI178827

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178827.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178827.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178827.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	QIEPXDOZKOBASE-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	21
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	-476.48485
PM7_Total_Energy_ev	-8765.60536
PM7_Electronic_Energy_ev	-115276.9337
PM7_Dipole_Debye	3.86402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.687
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	832.63
PM7_COSMO_Volue_cubic_ang	1134.35
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	10.687
PM7_Energy_Gap_ev	11.585
PM7_Global_Hardness_ev	5.7925
PM7_Global_Softness_ev	0.17263703064307295
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.448125
PM7_Electrophilicity_ev	2.067857596029348
OPENEYE_Name	[(1~{S})-1-(12-methyltridecanoyloxymethyl)-2-octanoyloxy-ethyl] docosanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-25-24-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-25-24-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,33,35,37,39,38,36,34,32,30,27,29,26,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s20;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37s38;s29;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:;2.5,4.3301,0;-1.2321,2.5981,0;-5.6962,2.134,0;-9.8564,15.6603,0;7.134,14.3564,0;8.5,14.7224,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-4.8301,1.634,0;-10.3564,14.7942,0;-1.366,-.366,0;3.5,6.0622,0;-2.9641,3.5981,0;-3.9641,1.134,0;-10.8564,13.9282,0;-2.2321,.134,0;4,6.9282,0;-3.8301,4.0981,0;-3.0981,.634,0;-11.3564,13.0622,0;4.5,7.7942,0;-4.6962,4.5981,0;-11.8564,12.1962,0;5,8.6603,0;-5.5622,5.0981,0;-12.3564,11.3301,0;5.5,9.5263,0;-6.4282,5.5981,0;-12.8564,10.4641,0;-7.2942,6.0981,0;-13.3564,9.5981,0;-8.1603,6.5981,0;-12.4904,9.0981,0;-9.0263,7.0981,0;-11.6244,8.5981,0;-9.8923,7.5981,0;-10.7583,8.0981,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;.5,2.5981,0;1,0,0;3,3.4641,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-10.2894,15.9103,0;-9.4234,15.4103,0;-9.6064,16.0933,0;6.884,13.9234,0;7.384,14.7894,0;6.701,14.6064,0;8.067,14.9724,0;8.933,14.4724,0;8.75,15.1554,0;-.75,-1.299,0;-.067,-1.116,0;3.433,4.9462,0;2.567,5.4462,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;-9.9234,14.5442,0;-10.7894,15.0442,0;-1.616,-.799,0;-1.116,.067,0;3.933,5.8122,0;3.067,6.3122,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;-10.4234,13.6782,0;-11.2894,14.1782,0;-2.4821,-.299,0;-1.9821,.567,0;4.433,6.6782,0;3.567,7.1782,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;-10.9234,12.8122,0;-11.7894,13.3122,0;4.933,7.5442,0;4.067,8.0442,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-11.4234,11.9462,0;-12.2894,12.4462,0;5.433,8.4103,0;4.567,8.9103,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-11.9234,11.0801,0;-12.7894,11.5801,0;5.933,9.2763,0;5.067,9.7763,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-12.4234,10.2141,0;-13.2894,10.7141,0;-7.5442,5.6651,0;-7.0442,6.5311,0;-13.7894,9.8481,0;-13.6064,9.1651,0;-8.4103,6.1651,0;-7.9103,7.0311,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-9.2763,6.6651,0;-8.7763,7.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-10.1423,7.1651,0;-9.6423,8.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;6.433,10.1423,0;5.567,10.6423,0;6.933,11.0083,0;6.067,11.5083,0;7.433,11.8744,0;6.567,12.3744,0;7.067,13.2404,0;7.933,12.7404,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;.933,2.3481,0;
Duplicates	ChEBI178827
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178827.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178827.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178827.sdf