CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178963 (95020)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey UXWDTZNNQVHGSG-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 46

Unbranched_Chain 15

Chiral_Centers 0

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 18.5

logP 14.8681

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -480.78687

PM7_Total_Energy_ev -8765.71563

PM7_Electronic_Energy_ev -116824.82809

PM7_Dipole_Debye 2.76974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 814.83

PM7_COSMO_Volue_cubic_ang 1137.53

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 11.505

PM7_Global_Hardness_ev 5.7525

PM7_Global_Softness_ev 0.1738374619730552

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.438125

PM7_Electrophilicity_ev 2.0941653411560193

OPENEYE_Name [2-tetradecanoyloxy-1-(tetradecanoyloxymethyl)ethyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC

InChI 1/C47H90O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h44H,4-43H2,1-3H3

InChI_3D 1S/C47H90O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h44H,4-43H2,1-3H3

AuxInfo 1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,30,28,29,36,34,35,42,40,41,44,43,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,45,46,47,1,2,3,48,49,50,51,52,53/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(24,25)(27,28)(30,31)(33,34)(36,37)(39,40)(42,43)(45,46)(48,49)(51,52)/rA:143nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s37;s35s38;s36;s39;s42s43;;;s45s46;d1;d2;d3;s1s45;s2s46;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s46;s47;/rC:;-5,1.7321,0;-1.634,2.366,0;-6.5,-11.2583,0;-18,1.7321,0;-1.634,17.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-6,-10.3923,0;-17,1.7321,0;-1.634,16.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-5.5,-9.5263,0;-16,1.7321,0;-1.634,15.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-5,-8.6603,0;-15,1.7321,0;-1.634,14.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-4.5,-7.7942,0;-14,1.7321,0;-1.634,13.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-4,-6.9282,0;-13,1.7321,0;-1.634,12.366,0;-3,-5.1962,0;-11,1.7321,0;-1.634,8.366,0;-3.5,-6.0622,0;-12,1.7321,0;-1.634,11.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.5,.866,0;-3.5,.866,0;-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;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-18,1.2321,0;-18,2.2321,0;-18.5,1.7321,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-.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;-6.433,-10.1423,0;-5.567,-10.6423,0;-17,2.2321,0;-17,1.2321,0;-2.134,16.366,0;-1.134,16.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-16,2.2321,0;-16,1.2321,0;-2.134,15.366,0;-1.134,15.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-15,2.2321,0;-15,1.2321,0;-2.134,14.366,0;-1.134,14.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-1.134,6.366,0;-2.134,6.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-14,2.2321,0;-14,1.2321,0;-2.134,13.366,0;-1.134,13.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,1.2321,0;-10,2.2321,0;-1.134,7.366,0;-2.134,7.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-13,2.2321,0;-13,1.2321,0;-2.134,12.366,0;-1.134,12.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11,1.2321,0;-11,2.2321,0;-1.134,8.366,0;-2.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.2321,0;-12,1.2321,0;-2.134,11.366,0;-1.134,11.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,10.366,0;-1.134,10.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI178963

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178963.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	UXWDTZNNQVHGSG-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	46
Unbranched_Chain	15
Chiral_Centers	0
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	18.5
logP	14.8681
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-480.78687
PM7_Total_Energy_ev	-8765.71563
PM7_Electronic_Energy_ev	-116824.82809
PM7_Dipole_Debye	2.76974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	814.83
PM7_COSMO_Volue_cubic_ang	1137.53
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	11.505
PM7_Global_Hardness_ev	5.7525
PM7_Global_Softness_ev	0.1738374619730552
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.438125
PM7_Electrophilicity_ev	2.0941653411560193
OPENEYE_Name	[2-tetradecanoyloxy-1-(tetradecanoyloxymethyl)ethyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI	1/C47H90O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h44H,4-43H2,1-3H3
InChI_3D	1S/C47H90O6/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-47(50)53-44(42-51-45(48)39-36-33-30-27-24-20-17-14-11-8-5-2)43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3/h44H,4-43H2,1-3H3
AuxInfo	1/0/N:6,4,5,12,10,11,18,16,17,24,22,23,30,28,29,36,34,35,42,40,41,44,43,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,45,46,47,1,2,3,48,49,50,51,52,53/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(24,25)(27,28)(30,31)(33,34)(36,37)(39,40)(42,43)(45,46)(48,49)(51,52)/rA:143nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s37;s35s38;s36;s39;s42s43;;;s45s46;d1;d2;d3;s1s45;s2s46;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s46;s47;/rC:;-5,1.7321,0;-1.634,2.366,0;-6.5,-11.2583,0;-18,1.7321,0;-1.634,17.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-6,-10.3923,0;-17,1.7321,0;-1.634,16.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-5.5,-9.5263,0;-16,1.7321,0;-1.634,15.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-5,-8.6603,0;-15,1.7321,0;-1.634,14.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-4.5,-7.7942,0;-14,1.7321,0;-1.634,13.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-4,-6.9282,0;-13,1.7321,0;-1.634,12.366,0;-3,-5.1962,0;-11,1.7321,0;-1.634,8.366,0;-3.5,-6.0622,0;-12,1.7321,0;-1.634,11.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.5,.866,0;-3.5,.866,0;-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;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-18,1.2321,0;-18,2.2321,0;-18.5,1.7321,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-.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;-6.433,-10.1423,0;-5.567,-10.6423,0;-17,2.2321,0;-17,1.2321,0;-2.134,16.366,0;-1.134,16.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,1.2321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-16,2.2321,0;-16,1.2321,0;-2.134,15.366,0;-1.134,15.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-8,1.2321,0;-8,2.2321,0;-1.134,5.366,0;-2.134,5.366,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-15,2.2321,0;-15,1.2321,0;-2.134,14.366,0;-1.134,14.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9,1.2321,0;-9,2.2321,0;-1.134,6.366,0;-2.134,6.366,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-14,2.2321,0;-14,1.2321,0;-2.134,13.366,0;-1.134,13.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10,1.2321,0;-10,2.2321,0;-1.134,7.366,0;-2.134,7.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-13,2.2321,0;-13,1.2321,0;-2.134,12.366,0;-1.134,12.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-11,1.2321,0;-11,2.2321,0;-1.134,8.366,0;-2.134,8.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.2321,0;-12,1.2321,0;-2.134,11.366,0;-1.134,11.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,10.366,0;-1.134,10.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI178963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178963.sdf