CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189366 (103609)

Formula C₂₆H₅₀O₄S

MW 458.74

InChIKey UHUPLNFKCXGBAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 26

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.95

logP 7.8676

PSA 77.9

MR 137.257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.77027

PM7_Total_Energy_ev -5229.63563

PM7_Electronic_Energy_ev -49476.62178

PM7_Dipole_Debye 1.10423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 532.42

PM7_COSMO_Volue_cubic_ang 664.18

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.0155

PM7_Electronigativity_ev 4.0155

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 1.857845402696163

OPENEYE_Name ethyl 11-(11-ethoxy-11-oxo-undecyl)sulfanylundecanoate

SMILES C(=O)(CCCCCCCCCCSCCCCCCCCCCC(=O)OCC)OCC

Canonical_SMILES CCOC(=O)CCCCCCCCCCSCCCCCCCCCCC(=O)OCC

InChI 1/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3

InChI_3D 1S/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3

AuxInfo 1/0/N:3,4,23,24,13,14,15,16,11,12,17,18,9,10,19,20,7,8,21,22,5,6,25,26,1,2,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;s21;s22;d1;d2;s1s23;s2s24;s25s26;s3;s3;s3;s4;s4;s4;s5;s5;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;/rC:;-11,-19.0526,0;.5,2.5981,0;-8.5,-19.9186,0;-.5,-.866,0;-10.5,-18.1865,0;-1,-1.7321,0;-10,-17.3205,0;-1.5,-2.5981,0;-9.5,-16.4545,0;-2,-3.4641,0;-9,-15.5885,0;-2.5,-4.3301,0;-8.5,-14.7224,0;-3,-5.1962,0;-8,-13.8564,0;-3.5,-6.0622,0;-7.5,-12.9904,0;-4,-6.9282,0;-7,-12.1244,0;-4.5,-7.7942,0;-6.5,-11.2583,0;0,1.7321,0;-9.5,-19.9186,0;-5,-8.6603,0;-6,-10.3923,0;1,0,0;-12,-19.0526,0;-.5,.866,0;-10.5,-19.9186,0;-5.5,-9.5263,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-8.5,-20.4186,0;-8.5,-19.4186,0;-8,-19.9186,0;-.067,-1.116,0;-.933,-.616,0;-10.933,-17.9365,0;-10.067,-18.4365,0;-.567,-1.9821,0;-1.433,-1.4821,0;-10.433,-17.0705,0;-9.567,-17.5705,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-9.933,-16.2045,0;-9.067,-16.7045,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.933,-11.0083,0;-6.067,-11.5083,0;.433,1.4821,0;-.433,1.9821,0;-9.5,-19.4186,0;-9.5,-20.4186,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.433,-10.1423,0;-5.567,-10.6423,0;

Duplicates ChEBI189366

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189366.sdf

Formula	C₂₆H₅₀O₄S
MW	458.74
InChIKey	UHUPLNFKCXGBAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	26
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.95
logP	7.8676
PSA	77.9
MR	137.257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.77027
PM7_Total_Energy_ev	-5229.63563
PM7_Electronic_Energy_ev	-49476.62178
PM7_Dipole_Debye	1.10423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	532.42
PM7_COSMO_Volue_cubic_ang	664.18
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.0155
PM7_Electronigativity_ev	4.0155
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	1.857845402696163
OPENEYE_Name	ethyl 11-(11-ethoxy-11-oxo-undecyl)sulfanylundecanoate
SMILES	C(=O)(CCCCCCCCCCSCCCCCCCCCCC(=O)OCC)OCC
Canonical_SMILES	CCOC(=O)CCCCCCCCCCSCCCCCCCCCCC(=O)OCC
InChI	1/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3
InChI_3D	1S/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3
AuxInfo	1/0/N:3,4,23,24,13,14,15,16,11,12,17,18,9,10,19,20,7,8,21,22,5,6,25,26,1,2,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;s21;s22;d1;d2;s1s23;s2s24;s25s26;s3;s3;s3;s4;s4;s4;s5;s5;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;/rC:;-11,-19.0526,0;.5,2.5981,0;-8.5,-19.9186,0;-.5,-.866,0;-10.5,-18.1865,0;-1,-1.7321,0;-10,-17.3205,0;-1.5,-2.5981,0;-9.5,-16.4545,0;-2,-3.4641,0;-9,-15.5885,0;-2.5,-4.3301,0;-8.5,-14.7224,0;-3,-5.1962,0;-8,-13.8564,0;-3.5,-6.0622,0;-7.5,-12.9904,0;-4,-6.9282,0;-7,-12.1244,0;-4.5,-7.7942,0;-6.5,-11.2583,0;0,1.7321,0;-9.5,-19.9186,0;-5,-8.6603,0;-6,-10.3923,0;1,0,0;-12,-19.0526,0;-.5,.866,0;-10.5,-19.9186,0;-5.5,-9.5263,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;-8.5,-20.4186,0;-8.5,-19.4186,0;-8,-19.9186,0;-.067,-1.116,0;-.933,-.616,0;-10.933,-17.9365,0;-10.067,-18.4365,0;-.567,-1.9821,0;-1.433,-1.4821,0;-10.433,-17.0705,0;-9.567,-17.5705,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-9.933,-16.2045,0;-9.067,-16.7045,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-9.433,-15.3385,0;-8.567,-15.8385,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-6.933,-11.0083,0;-6.067,-11.5083,0;.433,1.4821,0;-.433,1.9821,0;-9.5,-19.4186,0;-9.5,-20.4186,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-6.433,-10.1423,0;-5.567,-10.6423,0;
Duplicates	ChEBI189366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189366.sdf