CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178913 (94983)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey ZAPYUBDSCJLTBU-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 -476.97965

PM7_Total_Energy_ev -8765.67897

PM7_Electronic_Energy_ev -110146.03894

PM7_Dipole_Debye 3.58611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.595

PM7_LUMO_Energy_ev 0.865

PM7_COSMO_Area_square_ang 848.78

PM7_COSMO_Volue_cubic_ang 1111.78

PM7_Electron_Affinity_ev -0.865

PM7_Ionization_Energy_ev 10.595

PM7_Energy_Gap_ev 11.46

PM7_Global_Hardness_ev 5.73

PM7_Global_Softness_ev 0.17452006980802792

PM7_Chemical_Potential_ev -4.865

PM7_Electronigativity_ev 4.865

PM7_Back_Donation_Energy_ev -1.4325

PM7_Electrophilicity_ev 2.0652901396160557

OPENEYE_Name [(2~{S})-2-(16-methylheptadecanoyloxy)-3-octanoyloxy-propyl] octadecanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC

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

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

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,34,37,35,32,36,33,38,29,30,39,26,27,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s29;s30;s31;s32;s33;s34s35;s36;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;-5.6962,2.134,0;14.6244,.7942,0;-14.7224,9.232,0;-15.0885,10.5981,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4.8301,1.634,0;13.7583,1.2942,0;-1.366,-.366,0;2,6.9282,0;-2.9641,3.5981,0;-3.9641,1.134,0;12.8923,1.7942,0;-2.2321,.134,0;2.5,7.7942,0;-3.8301,4.0981,0;-3.0981,.634,0;12.0263,2.2942,0;3.366,7.2942,0;-4.6962,4.5981,0;11.1603,2.7942,0;4.2321,6.7942,0;-5.5622,5.0981,0;10.2942,3.2942,0;5.0981,6.2942,0;-6.4282,5.5981,0;9.4282,3.7942,0;5.9641,5.7942,0;-7.2942,6.0981,0;8.5622,4.2942,0;6.8301,5.2942,0;-8.1603,6.5981,0;7.6962,4.7942,0;-9.0263,7.0981,0;-9.8923,7.5981,0;-10.7583,8.0981,0;-11.6244,8.5981,0;-12.4904,9.0981,0;-13.3564,9.5981,0;0,1.7321,0;1,3.4641,0;-14.2224,10.0981,0;.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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;14.8744,1.2272,0;14.3744,.3612,0;15.0574,.5442,0;-14.2894,8.982,0;-15.1554,9.482,0;-14.9724,8.799,0;-15.3385,10.1651,0;-14.8385,11.0311,0;-15.5215,10.8481,0;-.75,-1.299,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;13.5083,.8612,0;14.0083,1.7272,0;-1.616,-.799,0;-1.116,.067,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;12.6423,1.3612,0;13.1423,2.2272,0;-2.4821,-.299,0;-1.9821,.567,0;2.75,8.2272,0;2.067,8.0442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;11.7763,1.8612,0;12.2763,2.7272,0;3.616,7.7272,0;3.116,6.8612,0;-4.4462,5.0311,0;-4.9462,4.1651,0;10.9103,2.3612,0;11.4103,3.2272,0;4.4821,7.2272,0;3.9821,6.3612,0;-5.3122,5.5311,0;-5.8122,4.6651,0;10.0442,2.8612,0;10.5442,3.7272,0;5.3481,6.7272,0;4.8481,5.8612,0;-6.1782,6.0311,0;-6.6782,5.1651,0;9.1782,3.3612,0;9.6782,4.2272,0;6.2141,6.2272,0;5.7141,5.3612,0;-7.0442,6.5311,0;-7.5442,5.6651,0;8.3122,3.8612,0;8.8122,4.7272,0;7.0801,5.7272,0;6.5801,4.8612,0;-7.9103,7.0311,0;-8.4103,6.1651,0;7.4462,4.3612,0;7.9462,5.2272,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.7404,8.6651,0;-12.2404,9.5311,0;-13.6064,9.1651,0;-13.1064,10.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-13.9724,10.5311,0;.933,2.3481,0;

Duplicates ChEBI178913

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178913.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	ZAPYUBDSCJLTBU-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	-476.97965
PM7_Total_Energy_ev	-8765.67897
PM7_Electronic_Energy_ev	-110146.03894
PM7_Dipole_Debye	3.58611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.595
PM7_LUMO_Energy_ev	0.865
PM7_COSMO_Area_square_ang	848.78
PM7_COSMO_Volue_cubic_ang	1111.78
PM7_Electron_Affinity_ev	-0.865
PM7_Ionization_Energy_ev	10.595
PM7_Energy_Gap_ev	11.46
PM7_Global_Hardness_ev	5.73
PM7_Global_Softness_ev	0.17452006980802792
PM7_Chemical_Potential_ev	-4.865
PM7_Electronigativity_ev	4.865
PM7_Back_Donation_Energy_ev	-1.4325
PM7_Electrophilicity_ev	2.0652901396160557
OPENEYE_Name	[(2~{S})-2-(16-methylheptadecanoyloxy)-3-octanoyloxy-propyl] octadecanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-21-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,34,37,35,32,36,33,38,29,30,39,26,27,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s29;s30;s31;s32;s33;s34s35;s36;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;-5.6962,2.134,0;14.6244,.7942,0;-14.7224,9.232,0;-15.0885,10.5981,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-4.8301,1.634,0;13.7583,1.2942,0;-1.366,-.366,0;2,6.9282,0;-2.9641,3.5981,0;-3.9641,1.134,0;12.8923,1.7942,0;-2.2321,.134,0;2.5,7.7942,0;-3.8301,4.0981,0;-3.0981,.634,0;12.0263,2.2942,0;3.366,7.2942,0;-4.6962,4.5981,0;11.1603,2.7942,0;4.2321,6.7942,0;-5.5622,5.0981,0;10.2942,3.2942,0;5.0981,6.2942,0;-6.4282,5.5981,0;9.4282,3.7942,0;5.9641,5.7942,0;-7.2942,6.0981,0;8.5622,4.2942,0;6.8301,5.2942,0;-8.1603,6.5981,0;7.6962,4.7942,0;-9.0263,7.0981,0;-9.8923,7.5981,0;-10.7583,8.0981,0;-11.6244,8.5981,0;-12.4904,9.0981,0;-13.3564,9.5981,0;0,1.7321,0;1,3.4641,0;-14.2224,10.0981,0;.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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;14.8744,1.2272,0;14.3744,.3612,0;15.0574,.5442,0;-14.2894,8.982,0;-15.1554,9.482,0;-14.9724,8.799,0;-15.3385,10.1651,0;-14.8385,11.0311,0;-15.5215,10.8481,0;-.75,-1.299,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-4.5801,2.067,0;-5.0801,1.201,0;13.5083,.8612,0;14.0083,1.7272,0;-1.616,-.799,0;-1.116,.067,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-3.7141,1.567,0;-4.2141,.701,0;12.6423,1.3612,0;13.1423,2.2272,0;-2.4821,-.299,0;-1.9821,.567,0;2.75,8.2272,0;2.067,8.0442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-2.8481,1.067,0;-3.3481,.201,0;11.7763,1.8612,0;12.2763,2.7272,0;3.616,7.7272,0;3.116,6.8612,0;-4.4462,5.0311,0;-4.9462,4.1651,0;10.9103,2.3612,0;11.4103,3.2272,0;4.4821,7.2272,0;3.9821,6.3612,0;-5.3122,5.5311,0;-5.8122,4.6651,0;10.0442,2.8612,0;10.5442,3.7272,0;5.3481,6.7272,0;4.8481,5.8612,0;-6.1782,6.0311,0;-6.6782,5.1651,0;9.1782,3.3612,0;9.6782,4.2272,0;6.2141,6.2272,0;5.7141,5.3612,0;-7.0442,6.5311,0;-7.5442,5.6651,0;8.3122,3.8612,0;8.8122,4.7272,0;7.0801,5.7272,0;6.5801,4.8612,0;-7.9103,7.0311,0;-8.4103,6.1651,0;7.4462,4.3612,0;7.9462,5.2272,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-11.8744,8.1651,0;-11.3744,9.0311,0;-12.7404,8.6651,0;-12.2404,9.5311,0;-13.6064,9.1651,0;-13.1064,10.0311,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-13.9724,10.5311,0;.933,2.3481,0;
Duplicates	ChEBI178913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178913.sdf