CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01599 (1826)

Formula C₃₁H₄₈O₂S₂

MW 516.84

InChIKey FYPMFJGVHOHGLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 1

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 2

XLogP3 0

XLogP 10.61

logP 9.9083

PSA 91.06

MR 160.183

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.50468

PM7_Total_Energy_ev -5401.79241

PM7_Electronic_Energy_ev -60384.6053

PM7_Dipole_Debye 2.41812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 504.45

PM7_COSMO_Volue_cubic_ang 712.24

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 2.253214710936541

OPENEYE_Name 2,6-di~{tert}-butyl-4-[1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)sulfanyl-1-methyl-ethyl]sulfanyl-phenol

SMILES c1c(c(c(cc1SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C

InChI 1/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

InChI_3D 1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,4,11,12,5,6,7,8,9,10,27,28,29,30,31,32,33,34,35/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)(32,33)(34,35)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;;;;;;;;;;;;;s5s13s14s15;s6s16s17s18;s7s19s20s21;s8s22s23s24;s25s26;s9;s10;s11s31;s12s31;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;s25;s26;s26;s26;s32;s33;/rC:-.8675,1.5027,0;.8675,1.5027,0;2.5996,6.2681,0;.8645,6.2681,0;-.8675,.4975,0;.8675,.4975,0;2.5996,7.2733,0;.8646,7.2733,0;;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;2.9636,8.6399,0;3.9661,6.9093,0;4.3301,8.2758,0;.5005,8.6399,0;-.502,6.9093,0;-.866,8.2758,0;.366,4.3764,0;1.366,2.6444,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.4648,7.7746,0;-.0007,7.7746,0;.866,3.5104,0;0,-1.75,0;1.7321,9.5208,0;0,3.0104,0;1.7321,4.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,6.0194,0;.4308,6.0194,0;-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;2.5309,8.3892,0;3.3962,8.8905,0;2.713,9.0725,0;3.5335,6.6586,0;4.2167,6.4766,0;4.3988,7.1599,0;4.0795,8.7085,0;4.5808,7.8432,0;4.7628,8.5264,0;.9332,8.3892,0;.0679,8.8905,0;.7511,9.0725,0;-.9347,7.1599,0;-.0694,6.6586,0;-.7526,6.4766,0;-.6154,8.7085,0;-1.1167,7.8432,0;-1.2987,8.5264,0;.799,4.6264,0;-.067,4.1264,0;.116,4.8094,0;.933,2.3944,0;1.616,2.2114,0;1.799,2.8944,0;.433,-2,0;1.299,9.7708,0;

Duplicates DB01599

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01599.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01599.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01599.sdf

Formula	C₃₁H₄₈O₂S₂
MW	516.84
InChIKey	FYPMFJGVHOHGLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	1
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	2
XLogP3	0
XLogP	10.61
logP	9.9083
PSA	91.06
MR	160.183
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.50468
PM7_Total_Energy_ev	-5401.79241
PM7_Electronic_Energy_ev	-60384.6053
PM7_Dipole_Debye	2.41812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	504.45
PM7_COSMO_Volue_cubic_ang	712.24
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	2.253214710936541
OPENEYE_Name	2,6-di~{tert}-butyl-4-[1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)sulfanyl-1-methyl-ethyl]sulfanyl-phenol
SMILES	c1c(c(c(cc1SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C
InChI	1/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChI_3D	1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,25,26,1,2,3,4,11,12,5,6,7,8,9,10,27,28,29,30,31,32,33,34,35/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)(32,33)(34,35)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;;;;;;;;;;;;;s5s13s14s15;s6s16s17s18;s7s19s20s21;s8s22s23s24;s25s26;s9;s10;s11s31;s12s31;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;s25;s26;s26;s26;s32;s33;/rC:-.8675,1.5027,0;.8675,1.5027,0;2.5996,6.2681,0;.8645,6.2681,0;-.8675,.4975,0;.8675,.4975,0;2.5996,7.2733,0;.8646,7.2733,0;;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;2.9636,8.6399,0;3.9661,6.9093,0;4.3301,8.2758,0;.5005,8.6399,0;-.502,6.9093,0;-.866,8.2758,0;.366,4.3764,0;1.366,2.6444,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.4648,7.7746,0;-.0007,7.7746,0;.866,3.5104,0;0,-1.75,0;1.7321,9.5208,0;0,3.0104,0;1.7321,4.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,6.0194,0;.4308,6.0194,0;-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;2.5309,8.3892,0;3.3962,8.8905,0;2.713,9.0725,0;3.5335,6.6586,0;4.2167,6.4766,0;4.3988,7.1599,0;4.0795,8.7085,0;4.5808,7.8432,0;4.7628,8.5264,0;.9332,8.3892,0;.0679,8.8905,0;.7511,9.0725,0;-.9347,7.1599,0;-.0694,6.6586,0;-.7526,6.4766,0;-.6154,8.7085,0;-1.1167,7.8432,0;-1.2987,8.5264,0;.799,4.6264,0;-.067,4.1264,0;.116,4.8094,0;.933,2.3944,0;1.616,2.2114,0;1.799,2.8944,0;.433,-2,0;1.299,9.7708,0;
Duplicates	DB01599
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01599.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01599.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01599.sdf