CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178772 (94866)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey PEJDHYFHYARKNE-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 43

Unbranched_Chain 16

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 17.78

logP 14.4358

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.48144

PM7_Total_Energy_ev -8765.5333

PM7_Electronic_Energy_ev -121533.46634

PM7_Dipole_Debye 3.65284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.669

PM7_LUMO_Energy_ev 0.899

PM7_COSMO_Area_square_ang 798.02

PM7_COSMO_Volue_cubic_ang 1149.41

PM7_Electron_Affinity_ev -0.899

PM7_Ionization_Energy_ev 10.669

PM7_Energy_Gap_ev 11.568

PM7_Global_Hardness_ev 5.784

PM7_Global_Softness_ev 0.17289073305670816

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.446

PM7_Electrophilicity_ev 2.0628652316735825

OPENEYE_Name [(2~{S})-2,3-bis(10-methylundecanoyloxy)propyl] 18-methylnonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

Canonical_SMILES CC(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C)C

InChI 1/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3

InChI_3D 1S/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3/t44-/m0/s1

AuxInfo 1/0/N:8,9,4,5,6,7,28,27,29,26,30,25,31,22,32,19,23,24,20,21,35,33,34,16,17,18,38,36,37,13,14,15,41,39,40,10,11,12,42,43,46,44,45,47,1,2,3,48,49,50,51,52,53/E:(1,2)(3,4)(5,6)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s23;s24;s32;s33;s34;s35;s36;s37;s38;;;s4s5s39;s6s7s40;s8s9s41;s42s43;d1;d2;d3;s1s42;s2s43;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s45;s46;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;6.366,12.4904,0;6,13.8564,0;-.3301,10.1603,0;1.0359,10.5263,0;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-1.5,-2.5981,0;2.5,7.7942,0;-2.4641,4.4641,0;-2,-3.4641,0;3,8.6603,0;-1.9641,5.3301,0;-1.134,-3.9641,0;3.5,9.5263,0;-1.4641,6.1962,0;-.268,-4.4641,0;.5981,-4.9641,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;5.7942,-7.9641,0;4,10.3923,0;-.9641,7.0622,0;6.6603,-8.4641,0;4.5,11.2583,0;-.4641,7.9282,0;7.5263,-8.9641,0;5,12.1244,0;.0359,8.7942,0;8.3923,-9.4641,0;0,1.7321,0;1,3.4641,0;5.5,12.9904,0;.5359,9.6603,0;9.2583,-9.9641,0;.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;6.116,12.0574,0;6.616,12.9234,0;6.799,12.2404,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.5801,9.7272,0;-.0801,10.5933,0;-.7631,10.4103,0;.6029,10.7763,0;1.4689,10.2763,0;1.2859,10.9593,0;9.1913,-11.0801,0;8.3253,-10.5801,0;8.5083,-11.2631,0;9.8744,-10.8971,0;10.3744,-10.0311,0;10.5574,-10.7141,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-3.3971,3.8481,0;-3.2141,3.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.933,7.5442,0;2.067,8.0442,0;-2.0311,4.2141,0;-2.8971,4.7141,0;-2.25,-3.8971,0;-2.433,-3.2141,0;3.433,8.4103,0;2.567,8.9103,0;-1.5311,5.0801,0;-2.3971,5.5801,0;-.884,-3.5311,0;-1.384,-4.3971,0;3.933,9.2763,0;3.067,9.7763,0;-1.0311,5.9462,0;-1.8971,6.4462,0;-.0179,-4.0311,0;-.518,-4.8971,0;.8481,-4.5311,0;.3481,-5.3971,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.433,10.1423,0;3.567,10.6423,0;-.5311,6.8122,0;-1.3971,7.3122,0;6.4103,-8.8971,0;6.9103,-8.0311,0;4.933,11.0083,0;4.067,11.5083,0;-.0311,7.6782,0;-.8971,8.1782,0;7.2763,-9.3971,0;7.7763,-8.5311,0;5.433,11.8744,0;4.567,12.3744,0;.4689,8.5442,0;-.3971,9.0442,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.067,13.2404,0;.9689,9.4103,0;9.5083,-9.5311,0;.933,2.3481,0;

Duplicates ChEBI178772

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178772.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	PEJDHYFHYARKNE-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	43
Unbranched_Chain	16
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	17.78
logP	14.4358
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.48144
PM7_Total_Energy_ev	-8765.5333
PM7_Electronic_Energy_ev	-121533.46634
PM7_Dipole_Debye	3.65284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.669
PM7_LUMO_Energy_ev	0.899
PM7_COSMO_Area_square_ang	798.02
PM7_COSMO_Volue_cubic_ang	1149.41
PM7_Electron_Affinity_ev	-0.899
PM7_Ionization_Energy_ev	10.669
PM7_Energy_Gap_ev	11.568
PM7_Global_Hardness_ev	5.784
PM7_Global_Softness_ev	0.17289073305670816
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.446
PM7_Electrophilicity_ev	2.0628652316735825
OPENEYE_Name	[(2~{S})-2,3-bis(10-methylundecanoyloxy)propyl] 18-methylnonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C)C
InChI	1/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3
InChI_3D	1S/C47H90O6/c1-41(2)33-27-21-15-13-11-9-7-8-10-12-14-16-24-30-36-45(48)51-39-44(53-47(50)38-32-26-20-18-23-29-35-43(5)6)40-52-46(49)37-31-25-19-17-22-28-34-42(3)4/h41-44H,7-40H2,1-6H3/t44-/m0/s1
AuxInfo	1/0/N:8,9,4,5,6,7,28,27,29,26,30,25,31,22,32,19,23,24,20,21,35,33,34,16,17,18,38,36,37,13,14,15,41,39,40,10,11,12,42,43,46,44,45,47,1,2,3,48,49,50,51,52,53/E:(1,2)(3,4)(5,6)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s23;s24;s32;s33;s34;s35;s36;s37;s38;;;s4s5s39;s6s7s40;s8s9s41;s42s43;d1;d2;d3;s1s42;s2s43;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;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;s45;s46;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;6.366,12.4904,0;6,13.8564,0;-.3301,10.1603,0;1.0359,10.5263,0;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-1.5,-2.5981,0;2.5,7.7942,0;-2.4641,4.4641,0;-2,-3.4641,0;3,8.6603,0;-1.9641,5.3301,0;-1.134,-3.9641,0;3.5,9.5263,0;-1.4641,6.1962,0;-.268,-4.4641,0;.5981,-4.9641,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;5.7942,-7.9641,0;4,10.3923,0;-.9641,7.0622,0;6.6603,-8.4641,0;4.5,11.2583,0;-.4641,7.9282,0;7.5263,-8.9641,0;5,12.1244,0;.0359,8.7942,0;8.3923,-9.4641,0;0,1.7321,0;1,3.4641,0;5.5,12.9904,0;.5359,9.6603,0;9.2583,-9.9641,0;.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;6.116,12.0574,0;6.616,12.9234,0;6.799,12.2404,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.5801,9.7272,0;-.0801,10.5933,0;-.7631,10.4103,0;.6029,10.7763,0;1.4689,10.2763,0;1.2859,10.9593,0;9.1913,-11.0801,0;8.3253,-10.5801,0;8.5083,-11.2631,0;9.8744,-10.8971,0;10.3744,-10.0311,0;10.5574,-10.7141,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-3.3971,3.8481,0;-3.2141,3.1651,0;-1.933,-2.3481,0;-1.067,-2.8481,0;2.933,7.5442,0;2.067,8.0442,0;-2.0311,4.2141,0;-2.8971,4.7141,0;-2.25,-3.8971,0;-2.433,-3.2141,0;3.433,8.4103,0;2.567,8.9103,0;-1.5311,5.0801,0;-2.3971,5.5801,0;-.884,-3.5311,0;-1.384,-4.3971,0;3.933,9.2763,0;3.067,9.7763,0;-1.0311,5.9462,0;-1.8971,6.4462,0;-.0179,-4.0311,0;-.518,-4.8971,0;.8481,-4.5311,0;.3481,-5.3971,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;4.6782,-7.8971,0;5.1782,-7.0311,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.433,10.1423,0;3.567,10.6423,0;-.5311,6.8122,0;-1.3971,7.3122,0;6.4103,-8.8971,0;6.9103,-8.0311,0;4.933,11.0083,0;4.067,11.5083,0;-.0311,7.6782,0;-.8971,8.1782,0;7.2763,-9.3971,0;7.7763,-8.5311,0;5.433,11.8744,0;4.567,12.3744,0;.4689,8.5442,0;-.3971,9.0442,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.067,13.2404,0;.9689,9.4103,0;9.5083,-9.5311,0;.933,2.3481,0;
Duplicates	ChEBI178772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178772.sdf