CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178941 (95004)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey UINYJOWZFJOBPS-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 20

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 -478.71162

PM7_Total_Energy_ev -8765.76316

PM7_Electronic_Energy_ev -109902.098

PM7_Dipole_Debye 5.55786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 850.45

PM7_COSMO_Volue_cubic_ang 1123.44

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 11.595

PM7_Global_Hardness_ev 5.7975

PM7_Global_Softness_ev 0.172488141440276

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.449375

PM7_Electrophilicity_ev 2.07791050021561

OPENEYE_Name [(1~{S})-1-(13-methyltetradecanoyloxymethyl)-2-octanoyloxy-ethyl] henicosanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCC

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

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

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,33,35,37,38,36,34,32,30,29,39,27,26,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s36s37;s29;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:;2.5,4.3301,0;1.366,1.0981,0;-5.6962,2.134,0;18.6865,-8.9019,0;7.634,15.2224,0;9,15.5885,0;-.5,-.866,0;3,5.1962,0;2.2321,.5981,0;-4.8301,1.634,0;17.8205,-8.4019,0;-1.366,-.366,0;3.5,6.0622,0;3.0981,.0981,0;-3.9641,1.134,0;16.9545,-7.9019,0;-2.2321,.134,0;4,6.9282,0;3.9641,-.4019,0;-3.0981,.634,0;16.0885,-7.4019,0;4.5,7.7942,0;4.8301,-.9019,0;15.2224,-6.9019,0;5,8.6603,0;5.6962,-1.4019,0;14.3564,-6.4019,0;5.5,9.5263,0;6.5622,-1.9019,0;13.4904,-5.9019,0;7.4282,-2.4019,0;12.6244,-5.4019,0;8.2942,-2.9019,0;11.7583,-4.9019,0;9.1603,-3.4019,0;10.8923,-4.4019,0;10.0263,-3.9019,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;8,13.8564,0;0,1.7321,0;1,3.4641,0;8.5,14.7224,0;.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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;18.9365,-8.4689,0;18.4365,-9.3349,0;19.1196,-9.1519,0;7.384,14.7894,0;7.884,15.6554,0;7.201,15.4724,0;8.567,15.8385,0;9.433,15.3384,0;9.25,16.0215,0;-.75,-1.299,0;-.067,-1.116,0;2.567,5.4462,0;3.433,4.9462,0;1.9821,.1651,0;2.4821,1.0311,0;-4.5801,2.067,0;-5.0801,1.201,0;17.5705,-8.8349,0;18.0705,-7.9689,0;-1.616,-.799,0;-1.116,.067,0;3.067,6.3122,0;3.933,5.8122,0;2.8481,-.3349,0;3.3481,.5311,0;-3.7141,1.567,0;-4.2141,.701,0;16.7045,-8.3349,0;17.2045,-7.4689,0;-2.4821,-.299,0;-1.9821,.567,0;3.567,7.1782,0;4.433,6.6782,0;3.7141,-.8349,0;4.2141,.0311,0;-2.8481,1.067,0;-3.3481,.201,0;15.8385,-7.8349,0;16.3385,-6.9689,0;4.067,8.0442,0;4.933,7.5442,0;4.5801,-1.3349,0;5.0801,-.4689,0;14.9724,-7.3349,0;15.4724,-6.4689,0;4.567,8.9103,0;5.433,8.4103,0;5.4462,-1.8349,0;5.9462,-.9689,0;14.1064,-6.8349,0;14.6064,-5.9689,0;5.067,9.7763,0;5.933,9.2763,0;6.3122,-2.3349,0;6.8122,-1.4689,0;13.2404,-6.3349,0;13.7404,-5.4689,0;7.1782,-2.8349,0;7.6782,-1.9689,0;12.3744,-5.8349,0;12.8744,-4.9689,0;8.0442,-3.3349,0;8.5442,-2.4689,0;12.0083,-4.4689,0;11.5083,-5.3349,0;8.9103,-3.8349,0;9.4103,-2.9689,0;11.1423,-3.9689,0;10.6423,-4.8349,0;9.7763,-4.3349,0;10.2763,-3.4689,0;5.567,10.6423,0;6.433,10.1423,0;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;7.567,14.1064,0;8.433,13.6064,0;-.433,1.9821,0;.433,1.4821,0;1.433,3.2141,0;.567,3.7141,0;8.933,14.4724,0;.067,2.8481,0;

Duplicates ChEBI178941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178941.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	UINYJOWZFJOBPS-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	20
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	-478.71162
PM7_Total_Energy_ev	-8765.76316
PM7_Electronic_Energy_ev	-109902.098
PM7_Dipole_Debye	5.55786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	850.45
PM7_COSMO_Volue_cubic_ang	1123.44
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	11.595
PM7_Global_Hardness_ev	5.7975
PM7_Global_Softness_ev	0.172488141440276
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.449375
PM7_Electrophilicity_ev	2.07791050021561
OPENEYE_Name	[(1~{S})-1-(13-methyltetradecanoyloxymethyl)-2-octanoyloxy-ethyl] henicosanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-25-22-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-21-24-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-25-22-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,33,35,37,38,36,34,32,30,29,39,27,26,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s36s37;s29;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:;2.5,4.3301,0;1.366,1.0981,0;-5.6962,2.134,0;18.6865,-8.9019,0;7.634,15.2224,0;9,15.5885,0;-.5,-.866,0;3,5.1962,0;2.2321,.5981,0;-4.8301,1.634,0;17.8205,-8.4019,0;-1.366,-.366,0;3.5,6.0622,0;3.0981,.0981,0;-3.9641,1.134,0;16.9545,-7.9019,0;-2.2321,.134,0;4,6.9282,0;3.9641,-.4019,0;-3.0981,.634,0;16.0885,-7.4019,0;4.5,7.7942,0;4.8301,-.9019,0;15.2224,-6.9019,0;5,8.6603,0;5.6962,-1.4019,0;14.3564,-6.4019,0;5.5,9.5263,0;6.5622,-1.9019,0;13.4904,-5.9019,0;7.4282,-2.4019,0;12.6244,-5.4019,0;8.2942,-2.9019,0;11.7583,-4.9019,0;9.1603,-3.4019,0;10.8923,-4.4019,0;10.0263,-3.9019,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;8,13.8564,0;0,1.7321,0;1,3.4641,0;8.5,14.7224,0;.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;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;18.9365,-8.4689,0;18.4365,-9.3349,0;19.1196,-9.1519,0;7.384,14.7894,0;7.884,15.6554,0;7.201,15.4724,0;8.567,15.8385,0;9.433,15.3384,0;9.25,16.0215,0;-.75,-1.299,0;-.067,-1.116,0;2.567,5.4462,0;3.433,4.9462,0;1.9821,.1651,0;2.4821,1.0311,0;-4.5801,2.067,0;-5.0801,1.201,0;17.5705,-8.8349,0;18.0705,-7.9689,0;-1.616,-.799,0;-1.116,.067,0;3.067,6.3122,0;3.933,5.8122,0;2.8481,-.3349,0;3.3481,.5311,0;-3.7141,1.567,0;-4.2141,.701,0;16.7045,-8.3349,0;17.2045,-7.4689,0;-2.4821,-.299,0;-1.9821,.567,0;3.567,7.1782,0;4.433,6.6782,0;3.7141,-.8349,0;4.2141,.0311,0;-2.8481,1.067,0;-3.3481,.201,0;15.8385,-7.8349,0;16.3385,-6.9689,0;4.067,8.0442,0;4.933,7.5442,0;4.5801,-1.3349,0;5.0801,-.4689,0;14.9724,-7.3349,0;15.4724,-6.4689,0;4.567,8.9103,0;5.433,8.4103,0;5.4462,-1.8349,0;5.9462,-.9689,0;14.1064,-6.8349,0;14.6064,-5.9689,0;5.067,9.7763,0;5.933,9.2763,0;6.3122,-2.3349,0;6.8122,-1.4689,0;13.2404,-6.3349,0;13.7404,-5.4689,0;7.1782,-2.8349,0;7.6782,-1.9689,0;12.3744,-5.8349,0;12.8744,-4.9689,0;8.0442,-3.3349,0;8.5442,-2.4689,0;12.0083,-4.4689,0;11.5083,-5.3349,0;8.9103,-3.8349,0;9.4103,-2.9689,0;11.1423,-3.9689,0;10.6423,-4.8349,0;9.7763,-4.3349,0;10.2763,-3.4689,0;5.567,10.6423,0;6.433,10.1423,0;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;7.567,14.1064,0;8.433,13.6064,0;-.433,1.9821,0;.433,1.4821,0;1.433,3.2141,0;.567,3.7141,0;8.933,14.4724,0;.067,2.8481,0;
Duplicates	ChEBI178941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178941.sdf