CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178798 (94892)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey PUAPPGNCHRGJHC-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 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 18.02

logP 14.5799

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.25555

PM7_Total_Energy_ev -8765.39841

PM7_Electronic_Energy_ev -125944.13342

PM7_Dipole_Debye 3.30121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.724

PM7_LUMO_Energy_ev 0.768

PM7_COSMO_Area_square_ang 717.74

PM7_COSMO_Volue_cubic_ang 1135.4

PM7_Electron_Affinity_ev -0.768

PM7_Ionization_Energy_ev 10.724

PM7_Energy_Gap_ev 11.492

PM7_Global_Hardness_ev 5.746

PM7_Global_Softness_ev 0.1740341106856944

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.4365

PM7_Electrophilicity_ev 2.1563247476505394

OPENEYE_Name [(2~{S})-2-decanoyloxy-3-(11-methyldodecanoyloxy)propyl] 19-methylicosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC

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

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

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,24,30,31,29,32,28,33,27,34,25,26,23,36,35,21,22,38,37,17,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/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;s27;s28;s29;s30;s31;s32;s33;s26;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,11.366,0;-15,.7321,0;-16,1.7321,0;2.7942,-13.1603,0;4.1603,-12.7942,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,10.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,9.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,8.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-1.634,7.366,0;-2.5,-4.3301,0;-10,1.7321,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-3.634,-8.2942,0;-2.7679,-8.7942,0;-1.9019,-9.2942,0;-1.0359,-9.7942,0;-11,1.7321,0;-.1699,-10.2942,0;-12,1.7321,0;.6962,-10.7942,0;-13,1.7321,0;1.5622,-11.2942,0;-14,1.7321,0;2.4282,-11.7942,0;-1.5,.866,0;-3.5,.866,0;-15,1.7321,0;3.2942,-12.2942,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-14.5,.7321,0;-15.5,.7321,0;-15,.2321,0;-16,1.2321,0;-16,2.2321,0;-16.5,1.7321,0;2.3612,-12.9103,0;3.2272,-13.4103,0;2.5442,-13.5933,0;3.9103,-13.2272,0;4.4103,-12.3612,0;4.5933,-13.0442,0;-.067,-1.116,0;-.933,-.616,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,10.366,0;-1.134,10.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,8.366,0;-1.134,8.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,7.366,0;-1.134,7.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.2321,0;-10,1.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.75,-8.2272,0;-4.933,-7.5442,0;-3.384,-7.8612,0;-3.884,-8.7272,0;-2.5179,-8.3612,0;-3.0179,-9.2272,0;-1.6519,-8.8612,0;-2.1519,-9.7272,0;-1.2859,-10.2272,0;-.7859,-9.3612,0;-11,2.2321,0;-11,1.2321,0;-.4199,-10.7272,0;.0801,-9.8612,0;-12,1.2321,0;-12,2.2321,0;.4462,-11.2272,0;.9462,-10.3612,0;-13,1.2321,0;-13,2.2321,0;1.3122,-11.7272,0;1.8122,-10.8612,0;-14,1.2321,0;-14,2.2321,0;2.1782,-12.2272,0;2.6782,-11.3612,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-15,2.2321,0;3.5442,-11.8612,0;-2.5,.366,0;

Duplicates ChEBI178798

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178798.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	PUAPPGNCHRGJHC-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	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	18.02
logP	14.5799
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.25555
PM7_Total_Energy_ev	-8765.39841
PM7_Electronic_Energy_ev	-125944.13342
PM7_Dipole_Debye	3.30121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.724
PM7_LUMO_Energy_ev	0.768
PM7_COSMO_Area_square_ang	717.74
PM7_COSMO_Volue_cubic_ang	1135.4
PM7_Electron_Affinity_ev	-0.768
PM7_Ionization_Energy_ev	10.724
PM7_Energy_Gap_ev	11.492
PM7_Global_Hardness_ev	5.746
PM7_Global_Softness_ev	0.1740341106856944
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.4365
PM7_Electrophilicity_ev	2.1563247476505394
OPENEYE_Name	[(2~{S})-2-decanoyloxy-3-(11-methyldodecanoyloxy)propyl] 19-methylicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-9-20-29-34-39-47(50)53-44(41-52-46(49)38-33-28-24-19-22-26-31-36-43(4)5)40-51-45(48)37-32-27-23-18-16-14-12-10-11-13-15-17-21-25-30-35-42(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)38-33-28-24-19-22-26-31-36-43(4)5)40-51-45(48)37-32-27-23-18-16-14-12-10-11-13-15-17-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,24,30,31,29,32,28,33,27,34,25,26,23,36,35,21,22,38,37,17,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/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;s27;s28;s29;s30;s31;s32;s33;s26;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,11.366,0;-15,.7321,0;-16,1.7321,0;2.7942,-13.1603,0;4.1603,-12.7942,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,10.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,9.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,8.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-1.634,7.366,0;-2.5,-4.3301,0;-10,1.7321,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-3.634,-8.2942,0;-2.7679,-8.7942,0;-1.9019,-9.2942,0;-1.0359,-9.7942,0;-11,1.7321,0;-.1699,-10.2942,0;-12,1.7321,0;.6962,-10.7942,0;-13,1.7321,0;1.5622,-11.2942,0;-14,1.7321,0;2.4282,-11.7942,0;-1.5,.866,0;-3.5,.866,0;-15,1.7321,0;3.2942,-12.2942,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-1.134,11.366,0;-2.134,11.366,0;-1.634,11.866,0;-14.5,.7321,0;-15.5,.7321,0;-15,.2321,0;-16,1.2321,0;-16,2.2321,0;-16.5,1.7321,0;2.3612,-12.9103,0;3.2272,-13.4103,0;2.5442,-13.5933,0;3.9103,-13.2272,0;4.4103,-12.3612,0;4.5933,-13.0442,0;-.067,-1.116,0;-.933,-.616,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,10.366,0;-1.134,10.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,9.366,0;-1.134,9.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,8.366,0;-1.134,8.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,7.366,0;-1.134,7.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.2321,0;-10,1.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.75,-8.2272,0;-4.933,-7.5442,0;-3.384,-7.8612,0;-3.884,-8.7272,0;-2.5179,-8.3612,0;-3.0179,-9.2272,0;-1.6519,-8.8612,0;-2.1519,-9.7272,0;-1.2859,-10.2272,0;-.7859,-9.3612,0;-11,2.2321,0;-11,1.2321,0;-.4199,-10.7272,0;.0801,-9.8612,0;-12,1.2321,0;-12,2.2321,0;.4462,-11.2272,0;.9462,-10.3612,0;-13,1.2321,0;-13,2.2321,0;1.3122,-11.7272,0;1.8122,-10.8612,0;-14,1.2321,0;-14,2.2321,0;2.1782,-12.2272,0;2.6782,-11.3612,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-15,2.2321,0;3.5442,-11.8612,0;-2.5,.366,0;
Duplicates	ChEBI178798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178798.sdf