CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192296 (2534668)

Formula C₃₂H₄₈O₄S

MW 528.79

InChIKey KDUXUKKQXVXDDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.09

logP 8.9129

PSA 81.06

MR 157.704

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.37826

PM7_Total_Energy_ev -5937.556

PM7_Electronic_Energy_ev -67049.85957

PM7_Dipole_Debye 1.90172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 503.71

PM7_COSMO_Volue_cubic_ang 715.69

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.2452253101736974

OPENEYE_Name ethyl 2-[2-[2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetate

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)OCC)C(C)(C)CC(C)(C)C)O

Canonical_SMILES CCOC(=O)COc1ccc(cc1Sc1cc(ccc1O)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C

InChI 1/C32H48O4S/c1-12-35-28(34)19-36-25-16-14-23(32(10,11)21-30(5,6)7)18-27(25)37-26-17-22(13-15-24(26)33)31(8,9)20-29(2,3)4/h13-18,33H,12,19-21H2,1-11H3

InChI_3D 1S/C32H48O4S/c1-12-35-28(34)19-36-25-16-14-23(32(10,11)21-30(5,6)7)18-27(25)37-26-17-22(13-15-24(26)33)31(8,9)20-29(2,3)4/h13-18,33H,12,19-21H2,1-11H3

AuxInfo 1/0/N:14,19,20,21,22,23,24,15,16,17,18,28,1,2,3,4,5,6,25,26,27,7,8,9,10,11,12,13,31,32,29,30,34,33,36,35,37/E:(2,3,4)(5,6,7)(8,9)(10,11)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;s13;;;s14;s7s15s16s26;s8s17s18s27;s19s20s21s26;s22s23s24s27;d13;s9;s10s25;s13s28;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;.0133,7.0181,0;.8867,9.5155,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;.0104,6.0181,0;2.5981,-.505,0;4.9935,2.144,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-.8512,7.5206,0;-1.735,2.0001,0;.0074,5.0181,0;.8808,7.5155,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.3867,9.514,0;.3867,9.517,0;.8882,10.0155,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-.4896,6.0196,0;.5104,6.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;.3838,8.517,0;1.3838,8.514,0;-2.1673,1.7489,0;

Duplicates CHEMBL5192296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192296.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192296.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192296.sdf

Formula	C₃₂H₄₈O₄S
MW	528.79
InChIKey	KDUXUKKQXVXDDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.09
logP	8.9129
PSA	81.06
MR	157.704
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.37826
PM7_Total_Energy_ev	-5937.556
PM7_Electronic_Energy_ev	-67049.85957
PM7_Dipole_Debye	1.90172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	503.71
PM7_COSMO_Volue_cubic_ang	715.69
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.2452253101736974
OPENEYE_Name	ethyl 2-[2-[2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetate
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)OCC)C(C)(C)CC(C)(C)C)O
Canonical_SMILES	CCOC(=O)COc1ccc(cc1Sc1cc(ccc1O)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI	1/C32H48O4S/c1-12-35-28(34)19-36-25-16-14-23(32(10,11)21-30(5,6)7)18-27(25)37-26-17-22(13-15-24(26)33)31(8,9)20-29(2,3)4/h13-18,33H,12,19-21H2,1-11H3
InChI_3D	1S/C32H48O4S/c1-12-35-28(34)19-36-25-16-14-23(32(10,11)21-30(5,6)7)18-27(25)37-26-17-22(13-15-24(26)33)31(8,9)20-29(2,3)4/h13-18,33H,12,19-21H2,1-11H3
AuxInfo	1/0/N:14,19,20,21,22,23,24,15,16,17,18,28,1,2,3,4,5,6,25,26,27,7,8,9,10,11,12,13,31,32,29,30,34,33,36,35,37/E:(2,3,4)(5,6,7)(8,9)(10,11)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;s13;;;s14;s7s15s16s26;s8s17s18s27;s19s20s21s26;s22s23s24s27;d13;s9;s10s25;s13s28;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;.0133,7.0181,0;.8867,9.5155,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;.0104,6.0181,0;2.5981,-.505,0;4.9935,2.144,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-.8512,7.5206,0;-1.735,2.0001,0;.0074,5.0181,0;.8808,7.5155,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.3867,9.514,0;.3867,9.517,0;.8882,10.0155,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-.4896,6.0196,0;.5104,6.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;.3838,8.517,0;1.3838,8.514,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5192296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192296.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192296.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192296.sdf