CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178779 (94873)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey KVDKNACKRQHSFD-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 44

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 18.02

logP 14.5799

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.10774

PM7_Total_Energy_ev -8765.58458

PM7_Electronic_Energy_ev -116113.65247

PM7_Dipole_Debye 5.01659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.67

PM7_LUMO_Energy_ev 0.838

PM7_COSMO_Area_square_ang 801.44

PM7_COSMO_Volue_cubic_ang 1142.84

PM7_Electron_Affinity_ev -0.838

PM7_Ionization_Energy_ev 10.67

PM7_Energy_Gap_ev 11.508

PM7_Global_Hardness_ev 5.754

PM7_Global_Softness_ev 0.1737921445950643

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.4385

PM7_Electrophilicity_ev 2.1000222453945083

OPENEYE_Name [(2~{S})-2-decanoyloxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate

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

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

InChI 1/C47H90O6/c1-6-7-8-9-20-29-34-39-47(50)53-44(41-52-46(49)38-33-28-24-19-18-22-26-31-36-43(4)5)40-51-45(48)37-32-27-23-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3

InChI_3D 1S/C47H90O6/c1-6-7-8-9-20-29-34-39-47(50)53-44(41-52-46(49)38-33-28-24-19-18-22-26-31-36-43(4)5)40-51-45(48)37-32-27-23-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,24,31,30,32,29,33,27,34,25,28,26,23,36,35,21,22,38,37,17,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;s28;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s46;s47;/rC:;2.5,4.3301,0;1.366,1.0981,0;9.1603,-3.4019,0;8.866,13.3564,0;8.5,14.7224,0;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;3,5.1962,0;2.2321,.5981,0;8.2942,-2.9019,0;-1,-1.7321,0;3.5,6.0622,0;3.0981,.0981,0;7.4282,-2.4019,0;-1.5,-2.5981,0;4,6.9282,0;3.9641,-.4019,0;6.5622,-1.9019,0;-2,-3.4641,0;4.5,7.7942,0;4.8301,-.9019,0;5.6962,-1.4019,0;-1.134,-3.9641,0;5,8.6603,0;-.268,-4.4641,0;5.5,9.5263,0;.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;6,10.3923,0;5.7942,-7.9641,0;6.5,11.2583,0;6.6603,-8.4641,0;7,12.1244,0;7.5263,-8.9641,0;7.5,12.9904,0;8.3923,-9.4641,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;9.2583,-9.9641,0;.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;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;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;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;-.567,-1.9821,0;-1.433,-1.4821,0;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;-1.933,-2.3481,0;-1.067,-2.8481,0;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;-2.25,-3.8971,0;-2.433,-3.2141,0;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;-.884,-3.5311,0;-1.384,-4.3971,0;5.433,8.4103,0;4.567,8.9103,0;-.0179,-4.0311,0;-.518,-4.8971,0;5.933,9.2763,0;5.067,9.7763,0;.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;6.433,10.1423,0;5.567,10.6423,0;5.5442,-8.3971,0;6.0442,-7.5311,0;6.067,11.5083,0;6.933,11.0083,0;6.4103,-8.8971,0;6.9103,-8.0311,0;6.567,12.3744,0;7.433,11.8744,0;7.2763,-9.3971,0;7.7763,-8.5311,0;7.067,13.2404,0;7.933,12.7404,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;7.567,14.1064,0;9.5083,-9.5311,0;.067,2.8481,0;

Duplicates ChEBI178779

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178779.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178779.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178779.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	KVDKNACKRQHSFD-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	44
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	18.02
logP	14.5799
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.10774
PM7_Total_Energy_ev	-8765.58458
PM7_Electronic_Energy_ev	-116113.65247
PM7_Dipole_Debye	5.01659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.67
PM7_LUMO_Energy_ev	0.838
PM7_COSMO_Area_square_ang	801.44
PM7_COSMO_Volue_cubic_ang	1142.84
PM7_Electron_Affinity_ev	-0.838
PM7_Ionization_Energy_ev	10.67
PM7_Energy_Gap_ev	11.508
PM7_Global_Hardness_ev	5.754
PM7_Global_Softness_ev	0.1737921445950643
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.4385
PM7_Electrophilicity_ev	2.1000222453945083
OPENEYE_Name	[(2~{S})-2-decanoyloxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-9-20-29-34-39-47(50)53-44(41-52-46(49)38-33-28-24-19-18-22-26-31-36-43(4)5)40-51-45(48)37-32-27-23-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-7-8-9-20-29-34-39-47(50)53-44(41-52-46(49)38-33-28-24-19-18-22-26-31-36-43(4)5)40-51-45(48)37-32-27-23-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,24,31,30,32,29,33,27,34,25,28,26,23,36,35,21,22,38,37,17,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s25;s26;s27;s29;s30;s31;s32;s33;s28;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s46;s47;/rC:;2.5,4.3301,0;1.366,1.0981,0;9.1603,-3.4019,0;8.866,13.3564,0;8.5,14.7224,0;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;3,5.1962,0;2.2321,.5981,0;8.2942,-2.9019,0;-1,-1.7321,0;3.5,6.0622,0;3.0981,.0981,0;7.4282,-2.4019,0;-1.5,-2.5981,0;4,6.9282,0;3.9641,-.4019,0;6.5622,-1.9019,0;-2,-3.4641,0;4.5,7.7942,0;4.8301,-.9019,0;5.6962,-1.4019,0;-1.134,-3.9641,0;5,8.6603,0;-.268,-4.4641,0;5.5,9.5263,0;.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;6,10.3923,0;5.7942,-7.9641,0;6.5,11.2583,0;6.6603,-8.4641,0;7,12.1244,0;7.5263,-8.9641,0;7.5,12.9904,0;8.3923,-9.4641,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;9.2583,-9.9641,0;.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;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;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;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;-.567,-1.9821,0;-1.433,-1.4821,0;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;-1.933,-2.3481,0;-1.067,-2.8481,0;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;-2.25,-3.8971,0;-2.433,-3.2141,0;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;-.884,-3.5311,0;-1.384,-4.3971,0;5.433,8.4103,0;4.567,8.9103,0;-.0179,-4.0311,0;-.518,-4.8971,0;5.933,9.2763,0;5.067,9.7763,0;.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;6.433,10.1423,0;5.567,10.6423,0;5.5442,-8.3971,0;6.0442,-7.5311,0;6.067,11.5083,0;6.933,11.0083,0;6.4103,-8.8971,0;6.9103,-8.0311,0;6.567,12.3744,0;7.433,11.8744,0;7.2763,-9.3971,0;7.7763,-8.5311,0;7.067,13.2404,0;7.933,12.7404,0;8.1423,-9.8971,0;8.6423,-9.0311,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;7.567,14.1064,0;9.5083,-9.5311,0;.067,2.8481,0;
Duplicates	ChEBI178779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178779.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178779.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178779.sdf