CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102729 (2849)

Formula C₂₉H₄₄O₂S₂

MW 488.79

InChIKey GAABJUNZYPATIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.52

logP 9.1297

PSA 91.06

MR 150.531

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.33961

PM7_Total_Energy_ev -5101.65939

PM7_Electronic_Energy_ev -55034.67064

PM7_Dipole_Debye 3.54246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 477.64

PM7_COSMO_Volue_cubic_ang 660.04

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -4.288

PM7_Electronigativity_ev 4.288

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 2.282958033275391

OPENEYE_Name 2,6-di~{tert}-butyl-4-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)sulfanylmethylsulfanyl]phenol

SMILES c1c(c(c(cc1SCSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CC(c1cc(SCSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C

InChI 1/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3

InChI_3D 1S/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,25,11,12,5,6,7,8,9,10,26,27,28,29,30,31,32,33/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16)(18,19)(20,21,22,23)(24,25)(26,27,28,29)(30,31)(32,33)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;;;;;;;;;;;;s5s13s14s15;s6s16s17s18;s7s19s20s21;s8s22s23s24;s9;s10;s11s25;s12s25;s1;s2;s3;s4;s13;s13;s13;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;s30;s31;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.2681,0;-2.5996,6.2681,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.2733,0;-2.5996,7.2733,0;;-1.7321,7.7708,0;0,2.0104,0;-1.7321,5.7604,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;2.5981,-.505,0;-.5005,8.6399,0;.502,6.9093,0;.866,8.2758,0;-3.6126,9.0158,0;-4.6151,7.2852,0;-4.9791,8.6518,0;-.866,4.2604,0;-1.7328,-.0038,0;1.7328,-.0038,0;.0007,7.7746,0;-4.1138,8.1505,0;0,-1.75,0;-1.7321,9.5208,0;0,3.7604,0;-1.7321,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.0194,0;-3.0333,6.0194,0;-1.6642,-1.1197,0;-.9809,-1.3017,0;-.7989,-.6184,0;-2.6667,.6109,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-.0679,8.8905,0;-.9332,8.3892,0;-.7511,9.0725,0;.9347,7.1599,0;.0694,6.6586,0;.7526,6.4766,0;1.1167,7.8432,0;1.2987,8.5264,0;.6154,8.7085,0;-3.1799,8.7652,0;-4.0452,9.2664,0;-3.3619,9.4484,0;-5.0477,7.5358,0;-4.1824,7.0346,0;-4.8657,6.8526,0;-4.7285,9.0844,0;-5.2298,8.2191,0;-5.4118,8.9024,0;-1.116,3.8274,0;-.616,4.6934,0;.433,-2,0;-2.1651,9.7708,0;

Duplicates CHEMBL102729

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102729.sdf

Formula	C₂₉H₄₄O₂S₂
MW	488.79
InChIKey	GAABJUNZYPATIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.52
logP	9.1297
PSA	91.06
MR	150.531
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.33961
PM7_Total_Energy_ev	-5101.65939
PM7_Electronic_Energy_ev	-55034.67064
PM7_Dipole_Debye	3.54246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	477.64
PM7_COSMO_Volue_cubic_ang	660.04
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-4.288
PM7_Electronigativity_ev	4.288
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	2.282958033275391
OPENEYE_Name	2,6-di~{tert}-butyl-4-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)sulfanylmethylsulfanyl]phenol
SMILES	c1c(c(c(cc1SCSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CC(c1cc(SCSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C
InChI	1/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3
InChI_3D	1S/C29H44O2S2/c1-26(2,3)20-13-18(14-21(24(20)30)27(4,5)6)32-17-33-19-15-22(28(7,8)9)25(31)23(16-19)29(10,11)12/h13-16,30-31H,17H2,1-12H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,25,11,12,5,6,7,8,9,10,26,27,28,29,30,31,32,33/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16)(18,19)(20,21,22,23)(24,25)(26,27,28,29)(30,31)(32,33)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;;;;;;;;;;;;s5s13s14s15;s6s16s17s18;s7s19s20s21;s8s22s23s24;s9;s10;s11s25;s12s25;s1;s2;s3;s4;s13;s13;s13;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;s30;s31;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8646,6.2681,0;-2.5996,6.2681,0;-.8675,.4975,0;.8675,.4975,0;-.8646,7.2733,0;-2.5996,7.2733,0;;-1.7321,7.7708,0;0,2.0104,0;-1.7321,5.7604,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;2.5981,-.505,0;-.5005,8.6399,0;.502,6.9093,0;.866,8.2758,0;-3.6126,9.0158,0;-4.6151,7.2852,0;-4.9791,8.6518,0;-.866,4.2604,0;-1.7328,-.0038,0;1.7328,-.0038,0;.0007,7.7746,0;-4.1138,8.1505,0;0,-1.75,0;-1.7321,9.5208,0;0,3.7604,0;-1.7321,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.0194,0;-3.0333,6.0194,0;-1.6642,-1.1197,0;-.9809,-1.3017,0;-.7989,-.6184,0;-2.6667,.6109,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-.0679,8.8905,0;-.9332,8.3892,0;-.7511,9.0725,0;.9347,7.1599,0;.0694,6.6586,0;.7526,6.4766,0;1.1167,7.8432,0;1.2987,8.5264,0;.6154,8.7085,0;-3.1799,8.7652,0;-4.0452,9.2664,0;-3.3619,9.4484,0;-5.0477,7.5358,0;-4.1824,7.0346,0;-4.8657,6.8526,0;-4.7285,9.0844,0;-5.2298,8.2191,0;-5.4118,8.9024,0;-1.116,3.8274,0;-.616,4.6934,0;.433,-2,0;-2.1651,9.7708,0;
Duplicates	CHEMBL102729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102729.sdf