CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178954 (95013)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey XVHHGBSTQSDCKU-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 19

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 -478.09612

PM7_Total_Energy_ev -8765.64239

PM7_Electronic_Energy_ev -115066.5428

PM7_Dipole_Debye 3.9113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.61

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 828.89

PM7_COSMO_Volue_cubic_ang 1126.55

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 10.61

PM7_Energy_Gap_ev 11.463

PM7_Global_Hardness_ev 5.7315

PM7_Global_Softness_ev 0.17447439588240427

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.432875

PM7_Electrophilicity_ev 2.0762245703568003

OPENEYE_Name [(1~{S})-1-(14-methylpentadecanoyloxymethyl)-2-octanoyloxy-ethyl] icosanoate

SMILES C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC

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

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

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,34,36,38,37,35,33,30,32,29,39,26,27,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s29;s30;s31;s33;s34;s35;s36s37;s32;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;-3.5,-6.0622,0;-1.634,21.366,0;-18,2.7321,0;-19,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,20.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,19.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,18.366,0;-9,1.7321,0;-1.634,6.366,0;-1.634,17.366,0;-10,1.7321,0;-1.634,7.366,0;-1.634,16.366,0;-11,1.7321,0;-1.634,8.366,0;-1.634,15.366,0;-12,1.7321,0;-1.634,9.366,0;-1.634,14.366,0;-1.634,10.366,0;-1.634,13.366,0;-1.634,11.366,0;-1.634,12.366,0;-13,1.7321,0;-14,1.7321,0;-15,1.7321,0;-16,1.7321,0;-17,1.7321,0;-1.5,.866,0;-3.5,.866,0;-18,1.7321,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,21.366,0;-1.134,21.366,0;-1.634,21.866,0;-17.5,2.7321,0;-18.5,2.7321,0;-18,3.2321,0;-19,2.2321,0;-19,1.2321,0;-19.5,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,20.366,0;-2.134,20.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-2.134,4.366,0;-1.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,19.366,0;-2.134,19.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-2.134,5.366,0;-1.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,18.366,0;-2.134,18.366,0;-9,2.2321,0;-9,1.2321,0;-2.134,6.366,0;-1.134,6.366,0;-1.134,17.366,0;-2.134,17.366,0;-10,2.2321,0;-10,1.2321,0;-2.134,7.366,0;-1.134,7.366,0;-1.134,16.366,0;-2.134,16.366,0;-11,1.2321,0;-11,2.2321,0;-2.134,8.366,0;-1.134,8.366,0;-1.134,15.366,0;-2.134,15.366,0;-12,1.2321,0;-12,2.2321,0;-2.134,9.366,0;-1.134,9.366,0;-1.134,14.366,0;-2.134,14.366,0;-2.134,10.366,0;-1.134,10.366,0;-1.134,13.366,0;-2.134,13.366,0;-2.134,11.366,0;-1.134,11.366,0;-1.134,12.366,0;-2.134,12.366,0;-13,1.2321,0;-13,2.2321,0;-14,1.2321,0;-14,2.2321,0;-15,1.2321,0;-15,2.2321,0;-16,2.2321,0;-16,1.2321,0;-17,2.2321,0;-17,1.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-18,1.2321,0;-2.5,.366,0;

Duplicates ChEBI178954

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178954.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	XVHHGBSTQSDCKU-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	19
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	-478.09612
PM7_Total_Energy_ev	-8765.64239
PM7_Electronic_Energy_ev	-115066.5428
PM7_Dipole_Debye	3.9113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.61
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	828.89
PM7_COSMO_Volue_cubic_ang	1126.55
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	10.61
PM7_Energy_Gap_ev	11.463
PM7_Global_Hardness_ev	5.7315
PM7_Global_Softness_ev	0.17447439588240427
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.432875
PM7_Electrophilicity_ev	2.0762245703568003
OPENEYE_Name	[(1~{S})-1-(14-methylpentadecanoyloxymethyl)-2-octanoyloxy-ethyl] icosanoate
SMILES	C(=O)(CCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-25-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-24-22-21-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-25-28-32-36-40-47(50)53-44(41-51-45(48)38-34-29-10-8-6-2)42-52-46(49)39-35-31-27-24-22-21-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,25,28,31,34,36,38,37,35,33,30,32,29,39,26,27,40,23,24,18,41,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/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;s29;s30;s31;s33;s34;s35;s36s37;s32;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;-3.5,-6.0622,0;-1.634,21.366,0;-18,2.7321,0;-19,1.7321,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-3,-5.1962,0;-1.634,20.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-2.5,-4.3301,0;-1.634,19.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-2,-3.4641,0;-1.634,18.366,0;-9,1.7321,0;-1.634,6.366,0;-1.634,17.366,0;-10,1.7321,0;-1.634,7.366,0;-1.634,16.366,0;-11,1.7321,0;-1.634,8.366,0;-1.634,15.366,0;-12,1.7321,0;-1.634,9.366,0;-1.634,14.366,0;-1.634,10.366,0;-1.634,13.366,0;-1.634,11.366,0;-1.634,12.366,0;-13,1.7321,0;-14,1.7321,0;-15,1.7321,0;-16,1.7321,0;-17,1.7321,0;-1.5,.866,0;-3.5,.866,0;-18,1.7321,0;-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;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.134,21.366,0;-1.134,21.366,0;-1.634,21.866,0;-17.5,2.7321,0;-18.5,2.7321,0;-18,3.2321,0;-19,2.2321,0;-19,1.2321,0;-19.5,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.134,20.366,0;-2.134,20.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-2.134,4.366,0;-1.134,4.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.134,19.366,0;-2.134,19.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-2.134,5.366,0;-1.134,5.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,18.366,0;-2.134,18.366,0;-9,2.2321,0;-9,1.2321,0;-2.134,6.366,0;-1.134,6.366,0;-1.134,17.366,0;-2.134,17.366,0;-10,2.2321,0;-10,1.2321,0;-2.134,7.366,0;-1.134,7.366,0;-1.134,16.366,0;-2.134,16.366,0;-11,1.2321,0;-11,2.2321,0;-2.134,8.366,0;-1.134,8.366,0;-1.134,15.366,0;-2.134,15.366,0;-12,1.2321,0;-12,2.2321,0;-2.134,9.366,0;-1.134,9.366,0;-1.134,14.366,0;-2.134,14.366,0;-2.134,10.366,0;-1.134,10.366,0;-1.134,13.366,0;-2.134,13.366,0;-2.134,11.366,0;-1.134,11.366,0;-1.134,12.366,0;-2.134,12.366,0;-13,1.2321,0;-13,2.2321,0;-14,1.2321,0;-14,2.2321,0;-15,1.2321,0;-15,2.2321,0;-16,2.2321,0;-16,1.2321,0;-17,2.2321,0;-17,1.2321,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-18,1.2321,0;-2.5,.366,0;
Duplicates	ChEBI178954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178954.sdf