CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178775 (94869)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey IEHPTYOXIKCGQY-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 -480.24635

PM7_Total_Energy_ev -8765.43816

PM7_Electronic_Energy_ev -125541.13503

PM7_Dipole_Debye 3.17096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev 0.781

PM7_COSMO_Area_square_ang 752.2

PM7_COSMO_Volue_cubic_ang 1160.32

PM7_Electron_Affinity_ev -0.781

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 11.377

PM7_Global_Hardness_ev 5.6885

PM7_Global_Softness_ev 0.17579326711786938

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.422125

PM7_Electrophilicity_ev 2.1168635185022415

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

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

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

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

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

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,33,35,37,39,38,36,34,31,28,32,29,25,40,23,24,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;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:;2.5,4.3301,0;1.366,1.0981,0;9.1603,-3.4019,0;13.7224,-10.2321,0;8.866,13.3564,0;8.5,14.7224,0;-.5,-.866,0;3,5.1962,0;2.2321,.5981,0;8.2942,-2.9019,0;12.8564,-9.7321,0;-1,-1.7321,0;3.5,6.0622,0;3.0981,.0981,0;7.4282,-2.4019,0;11.9904,-9.2321,0;-.134,-2.2321,0;4,6.9282,0;3.9641,-.4019,0;6.5622,-1.9019,0;11.1244,-8.7321,0;.7321,-2.7321,0;4.5,7.7942,0;4.8301,-.9019,0;5.6962,-1.4019,0;10.2583,-8.2321,0;1.5981,-3.2321,0;5,8.6603,0;9.3923,-7.7321,0;2.4641,-3.7321,0;5.5,9.5263,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;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;.5,.5981,0;-.5,.866,0;1.5,4.3301,0;1.366,2.0981,0;8.9103,-3.8349,0;9.4103,-2.9689,0;9.5933,-3.6519,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;8.616,12.9234,0;9.116,13.7894,0;9.299,13.1064,0;8.933,14.4724,0;8.067,14.9724,0;8.75,15.1554,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;1.9821,.1651,0;2.4821,1.0311,0;8.5442,-2.4689,0;8.0442,-3.3349,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;3.933,5.8122,0;3.067,6.3122,0;2.8481,-.3349,0;3.3481,.5311,0;7.6782,-1.9689,0;7.1782,-2.8349,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;4.433,6.6782,0;3.567,7.1782,0;3.7141,-.8349,0;4.2141,.0311,0;6.8122,-1.4689,0;6.3122,-2.3349,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;4.933,7.5442,0;4.067,8.0442,0;4.5801,-1.3349,0;5.0801,-.4689,0;5.9462,-.9689,0;5.4462,-1.8349,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;5.433,8.4103,0;4.567,8.9103,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;5.933,9.2763,0;5.067,9.7763,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;6.433,10.1423,0;5.567,10.6423,0;6.067,11.5083,0;6.933,11.0083,0;6.567,12.3744,0;7.433,11.8744,0;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;7.567,14.1064,0;.067,2.8481,0;

Duplicates ChEBI178775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178775.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	IEHPTYOXIKCGQY-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	-480.24635
PM7_Total_Energy_ev	-8765.43816
PM7_Electronic_Energy_ev	-125541.13503
PM7_Dipole_Debye	3.17096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	0.781
PM7_COSMO_Area_square_ang	752.2
PM7_COSMO_Volue_cubic_ang	1160.32
PM7_Electron_Affinity_ev	-0.781
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	11.377
PM7_Global_Hardness_ev	5.6885
PM7_Global_Softness_ev	0.17579326711786938
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.422125
PM7_Electrophilicity_ev	2.1168635185022415
OPENEYE_Name	[(2~{S})-2-decanoyloxy-3-(12-methyltridecanoyloxy)propyl] icosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-30-34-38-45(48)51-41-44(53-47(50)40-36-32-25-12-10-8-6-2)42-52-46(49)39-35-31-28-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-30-34-38-45(48)51-41-44(53-47(50)40-36-32-25-12-10-8-6-2)42-52-46(49)39-35-31-28-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,33,35,37,39,38,36,34,31,28,32,29,25,40,23,24,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s25;s22;s23;s24;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:;2.5,4.3301,0;1.366,1.0981,0;9.1603,-3.4019,0;13.7224,-10.2321,0;8.866,13.3564,0;8.5,14.7224,0;-.5,-.866,0;3,5.1962,0;2.2321,.5981,0;8.2942,-2.9019,0;12.8564,-9.7321,0;-1,-1.7321,0;3.5,6.0622,0;3.0981,.0981,0;7.4282,-2.4019,0;11.9904,-9.2321,0;-.134,-2.2321,0;4,6.9282,0;3.9641,-.4019,0;6.5622,-1.9019,0;11.1244,-8.7321,0;.7321,-2.7321,0;4.5,7.7942,0;4.8301,-.9019,0;5.6962,-1.4019,0;10.2583,-8.2321,0;1.5981,-3.2321,0;5,8.6603,0;9.3923,-7.7321,0;2.4641,-3.7321,0;5.5,9.5263,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;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;.5,.5981,0;-.5,.866,0;1.5,4.3301,0;1.366,2.0981,0;8.9103,-3.8349,0;9.4103,-2.9689,0;9.5933,-3.6519,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;8.616,12.9234,0;9.116,13.7894,0;9.299,13.1064,0;8.933,14.4724,0;8.067,14.9724,0;8.75,15.1554,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;1.9821,.1651,0;2.4821,1.0311,0;8.5442,-2.4689,0;8.0442,-3.3349,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;3.933,5.8122,0;3.067,6.3122,0;2.8481,-.3349,0;3.3481,.5311,0;7.6782,-1.9689,0;7.1782,-2.8349,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;4.433,6.6782,0;3.567,7.1782,0;3.7141,-.8349,0;4.2141,.0311,0;6.8122,-1.4689,0;6.3122,-2.3349,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;4.933,7.5442,0;4.067,8.0442,0;4.5801,-1.3349,0;5.0801,-.4689,0;5.9462,-.9689,0;5.4462,-1.8349,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;5.433,8.4103,0;4.567,8.9103,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;5.933,9.2763,0;5.067,9.7763,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;6.433,10.1423,0;5.567,10.6423,0;6.067,11.5083,0;6.933,11.0083,0;6.567,12.3744,0;7.433,11.8744,0;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;7.567,14.1064,0;.067,2.8481,0;
Duplicates	ChEBI178775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178775.sdf