CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107139_s0_p0 (7591)

Formula C₃₂H₄₆N₂O₅S

MW 570.79

InChIKey HRSZLILMOUCKMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.66

logP 6.4089

PSA 96.77

MR 167.501

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.87004

PM7_Total_Energy_ev -6576.91139

PM7_Electronic_Energy_ev -74639.55755

PM7_Dipole_Debye 3.83754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 529.88

PM7_COSMO_Volue_cubic_ang 752.74

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.492268907305095

OPENEYE_Name (2~{R})-3-[3-[4-(1,3-benzodioxol-5-yloxy)butyl-methyl-amino]propyl]-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazolidin-4-one

SMILES c1cc(cc2c1OCO2)OCCCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CN(CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CCCCOc1ccc2c(c1)OCO2

InChI 1/C32H46N2O5S/c1-31(2,3)24-17-22(18-25(29(24)36)32(4,5)6)30-34(28(35)20-40-30)15-10-14-33(7)13-8-9-16-37-23-11-12-26-27(19-23)39-21-38-26/h11-12,17-19,30,36H,8-10,13-16,20-21H2,1-7H3

InChI_3D 1S/C32H46N2O5S/c1-31(2,3)24-17-22(18-25(29(24)36)32(4,5)6)30-34(28(35)20-40-30)15-10-14-33(7)13-8-9-16-37-23-11-12-26-27(19-23)39-21-38-26/h11-12,17-19,30,36H,8-10,13-16,20-21H2,1-7H3/t30-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,23,24,25,26,2,1,28,29,27,30,3,4,5,14,15,6,11,7,8,9,10,13,12,16,31,32,34,33,35,38,39,36,37,40/E:(1,2,3,4,5,6)(17,18)(24,25)(31,32)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;;s26;s24;s26;s25;s7s17s18s19;s8s20s21s22;s13s16s27;s23s28s29;d13;s9s15;s10s15;s12;s11s30;s14s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;/rC:-1.096,-8.9337,0;-.0961,-8.8253,0;2.814,1.8135,0;1.3123,2.6825,0;-.2731,-7.0981,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-1.6803,-8.1152,0;-1.2683,-7.1962,0;.3153,-7.9075,0;2.8209,3.5575,0;;-.3065,.9519,0;-2.8885,-7.0217,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;6.0675,2.6726,0;1.8029,5.5681,0;.4362,5.9314,0;.0728,4.5647,0;4.3435,-3.1354,0;2.5333,-5.0649,0;2.1255,-5.978,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.9411,-4.1518,0;2.762,-2.4291,0;1.7177,-6.8911,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;-2.6815,-8.0072,0;-2.0149,-6.5204,0;3.3218,4.423,0;1.3099,-7.8042,0;.5007,1.5426,0;-1.3005,-9.39,0;.1979,-9.2297,0;3.0629,1.3799,0;.8123,2.6823,0;-.0683,-6.642,0;-.7634,.7488,0;-.5571,1.3846,0;-3.3644,-7.1751,0;-3.0907,-6.5644,0;1.7695,.7478,0;4.5635,1.6786,0;5.0615,1.1766,0;5.5635,1.6746,0;5.5714,3.6746,0;4.5714,3.6786,0;5.0734,4.1766,0;6.0655,2.1727,0;6.0694,3.1726,0;6.5674,2.6707,0;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;.8687,6.1823,0;.0036,5.6806,0;.1853,6.364,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;4.2918,-2.638,0;4.3952,-3.6327,0;4.8408,-3.0837,0;2.0767,-4.861,0;2.9898,-5.2688,0;2.582,-6.1819,0;1.669,-5.7741,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.4845,-3.9479,0;3.3976,-4.3557,0;3.1668,-2.1356,0;2.3571,-2.7225,0;2.1743,-7.095,0;1.2612,-6.6872,0;3.8218,4.4225,0;

Duplicates CHEMBL107139_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p0.sdf

Formula	C₃₂H₄₆N₂O₅S
MW	570.79
InChIKey	HRSZLILMOUCKMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.66
logP	6.4089
PSA	96.77
MR	167.501
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.87004
PM7_Total_Energy_ev	-6576.91139
PM7_Electronic_Energy_ev	-74639.55755
PM7_Dipole_Debye	3.83754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	529.88
PM7_COSMO_Volue_cubic_ang	752.74
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.492268907305095
OPENEYE_Name	(2~{R})-3-[3-[4-(1,3-benzodioxol-5-yloxy)butyl-methyl-amino]propyl]-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazolidin-4-one
SMILES	c1cc(cc2c1OCO2)OCCCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CN(CCCN1C(=O)CS[C@@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CCCCOc1ccc2c(c1)OCO2
InChI	1/C32H46N2O5S/c1-31(2,3)24-17-22(18-25(29(24)36)32(4,5)6)30-34(28(35)20-40-30)15-10-14-33(7)13-8-9-16-37-23-11-12-26-27(19-23)39-21-38-26/h11-12,17-19,30,36H,8-10,13-16,20-21H2,1-7H3
InChI_3D	1S/C32H46N2O5S/c1-31(2,3)24-17-22(18-25(29(24)36)32(4,5)6)30-34(28(35)20-40-30)15-10-14-33(7)13-8-9-16-37-23-11-12-26-27(19-23)39-21-38-26/h11-12,17-19,30,36H,8-10,13-16,20-21H2,1-7H3/t30-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,23,24,25,26,2,1,28,29,27,30,3,4,5,14,15,6,11,7,8,9,10,13,12,16,31,32,34,33,35,38,39,36,37,40/E:(1,2,3,4,5,6)(17,18)(24,25)(31,32)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;;s26;s24;s26;s25;s7s17s18s19;s8s20s21s22;s13s16s27;s23s28s29;d13;s9s15;s10s15;s12;s11s30;s14s16;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s38;/rC:-1.096,-8.9337,0;-.0961,-8.8253,0;2.814,1.8135,0;1.3123,2.6825,0;-.2731,-7.0981,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;-1.6803,-8.1152,0;-1.2683,-7.1962,0;.3153,-7.9075,0;2.8209,3.5575,0;;-.3065,.9519,0;-2.8885,-7.0217,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;6.0675,2.6726,0;1.8029,5.5681,0;.4362,5.9314,0;.0728,4.5647,0;4.3435,-3.1354,0;2.5333,-5.0649,0;2.1255,-5.978,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.9411,-4.1518,0;2.762,-2.4291,0;1.7177,-6.8911,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;-2.6815,-8.0072,0;-2.0149,-6.5204,0;3.3218,4.423,0;1.3099,-7.8042,0;.5007,1.5426,0;-1.3005,-9.39,0;.1979,-9.2297,0;3.0629,1.3799,0;.8123,2.6823,0;-.0683,-6.642,0;-.7634,.7488,0;-.5571,1.3846,0;-3.3644,-7.1751,0;-3.0907,-6.5644,0;1.7695,.7478,0;4.5635,1.6786,0;5.0615,1.1766,0;5.5635,1.6746,0;5.5714,3.6746,0;4.5714,3.6786,0;5.0734,4.1766,0;6.0655,2.1727,0;6.0694,3.1726,0;6.5674,2.6707,0;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;.8687,6.1823,0;.0036,5.6806,0;.1853,6.364,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;4.2918,-2.638,0;4.3952,-3.6327,0;4.8408,-3.0837,0;2.0767,-4.861,0;2.9898,-5.2688,0;2.582,-6.1819,0;1.669,-5.7741,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;2.4845,-3.9479,0;3.3976,-4.3557,0;3.1668,-2.1356,0;2.3571,-2.7225,0;2.1743,-7.095,0;1.2612,-6.6872,0;3.8218,4.4225,0;
Duplicates	CHEMBL107139_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p0.sdf