CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178872 (94952)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey GFQGUTYRPWNCRL-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 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 18.26

logP 14.724

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -483.71455

PM7_Total_Energy_ev -8765.54038

PM7_Electronic_Energy_ev -125966.2855

PM7_Dipole_Debye 4.16703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev 0.883

PM7_COSMO_Area_square_ang 733.81

PM7_COSMO_Volue_cubic_ang 1165.91

PM7_Electron_Affinity_ev -0.883

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 11.591

PM7_Global_Hardness_ev 5.7955

PM7_Global_Softness_ev 0.1725476662928134

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.448875

PM7_Electrophilicity_ev 2.0820167586920886

OPENEYE_Name [(2~{R})-2-octanoyloxy-3-pentadecanoyloxy-propyl] 19-methylicosanoate

SMILES C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C

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

InChI_3D 1S/C47H90O6/c1-5-7-9-11-12-13-14-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-17-15-16-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,32,35,36,34,37,33,38,29,30,39,26,27,40,23,24,20,41,18,19,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s33;s34;s35;s36;s37;s38;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7,-12.1244,0;-10,-12.268,0;-9,-13.2679,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-6,-10.3923,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-5.5,-9.5263,0;-2,-3.4641,0;-9,1.7321,0;-5,-8.6603,0;-2.5,-4.3301,0;-9,.7321,0;-4.5,-7.7942,0;-3,-5.1962,0;-9,-.2679,0;-4,-6.9282,0;-3.5,-6.0622,0;-9,-1.2679,0;-9,-2.2679,0;-9,-3.2679,0;-9,-4.2679,0;-9,-5.2679,0;-9,-6.2679,0;-9,-7.2679,0;-9,-8.2679,0;-9,-9.2679,0;-9,-10.2679,0;-9,-11.2679,0;-1.5,.866,0;-3.5,.866,0;-9,-12.2679,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-10,-11.768,0;-10,-12.768,0;-10.5,-12.268,0;-9.5,-13.268,0;-8.5,-13.2679,0;-9,-13.7679,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-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;-2.134,6.366,0;-1.134,6.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9.5,1.7321,0;-9,2.2321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9.5,.7321,0;-8.5,.7321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-9.5,-.2679,0;-8.5,-.2679,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.5,-1.2679,0;-8.5,-1.2679,0;-9.5,-2.2679,0;-8.5,-2.2679,0;-9.5,-3.2679,0;-8.5,-3.2679,0;-9.5,-4.2679,0;-8.5,-4.2679,0;-9.5,-5.2679,0;-8.5,-5.2679,0;-9.5,-6.2679,0;-8.5,-6.2679,0;-9.5,-7.2679,0;-8.5,-7.2679,0;-9.5,-8.268,0;-8.5,-8.2679,0;-9.5,-9.268,0;-8.5,-9.2679,0;-9.5,-10.268,0;-8.5,-10.2679,0;-9.5,-11.268,0;-8.5,-11.2679,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-8.5,-12.2679,0;-2.5,.366,0;

Duplicates ChEBI178872

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178872.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	GFQGUTYRPWNCRL-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	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	18.26
logP	14.724
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-483.71455
PM7_Total_Energy_ev	-8765.54038
PM7_Electronic_Energy_ev	-125966.2855
PM7_Dipole_Debye	4.16703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	0.883
PM7_COSMO_Area_square_ang	733.81
PM7_COSMO_Volue_cubic_ang	1165.91
PM7_Electron_Affinity_ev	-0.883
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	11.591
PM7_Global_Hardness_ev	5.7955
PM7_Global_Softness_ev	0.1725476662928134
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.448875
PM7_Electrophilicity_ev	2.0820167586920886
OPENEYE_Name	[(2~{R})-2-octanoyloxy-3-pentadecanoyloxy-propyl] 19-methylicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-5-7-9-11-12-13-14-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-17-15-16-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-12-13-14-21-24-27-31-34-38-45(48)51-41-44(53-47(50)40-36-29-10-8-6-2)42-52-46(49)39-35-32-28-25-22-19-17-15-16-18-20-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m1/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,32,35,36,34,37,33,38,29,30,39,26,27,40,23,24,20,41,18,19,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16s20;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s33;s34;s35;s36;s37;s38;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7,-12.1244,0;-10,-12.268,0;-9,-13.2679,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-6,-10.3923,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-5.5,-9.5263,0;-2,-3.4641,0;-9,1.7321,0;-5,-8.6603,0;-2.5,-4.3301,0;-9,.7321,0;-4.5,-7.7942,0;-3,-5.1962,0;-9,-.2679,0;-4,-6.9282,0;-3.5,-6.0622,0;-9,-1.2679,0;-9,-2.2679,0;-9,-3.2679,0;-9,-4.2679,0;-9,-5.2679,0;-9,-6.2679,0;-9,-7.2679,0;-9,-8.2679,0;-9,-9.2679,0;-9,-10.2679,0;-9,-11.2679,0;-1.5,.866,0;-3.5,.866,0;-9,-12.2679,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-10,-11.768,0;-10,-12.768,0;-10.5,-12.268,0;-9.5,-13.268,0;-8.5,-13.2679,0;-9,-13.7679,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-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;-2.134,6.366,0;-1.134,6.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9.5,1.7321,0;-9,2.2321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9.5,.7321,0;-8.5,.7321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-9.5,-.2679,0;-8.5,-.2679,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-9.5,-1.2679,0;-8.5,-1.2679,0;-9.5,-2.2679,0;-8.5,-2.2679,0;-9.5,-3.2679,0;-8.5,-3.2679,0;-9.5,-4.2679,0;-8.5,-4.2679,0;-9.5,-5.2679,0;-8.5,-5.2679,0;-9.5,-6.2679,0;-8.5,-6.2679,0;-9.5,-7.2679,0;-8.5,-7.2679,0;-9.5,-8.268,0;-8.5,-8.2679,0;-9.5,-9.268,0;-8.5,-9.2679,0;-9.5,-10.268,0;-8.5,-10.2679,0;-9.5,-11.268,0;-8.5,-11.2679,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-8.5,-12.2679,0;-2.5,.366,0;
Duplicates	ChEBI178872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178872.sdf