CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106536_s0_p0 (6902)

Formula C₂₈H₃₈N₂O₅S

MW 514.68

InChIKey RDNYXEDBZMOHTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.69

logP 5.2805

PSA 96.77

MR 148.507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.4132

PM7_Total_Energy_ev -5977.28412

PM7_Electronic_Energy_ev -61973.28507

PM7_Dipole_Debye 3.26304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 477.43

PM7_COSMO_Volue_cubic_ang 641.08

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.60339179562761

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

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

Canonical_SMILES CN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(C(C)C)c(c(c1)C(C)C)O

InChI 1/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3

InChI_3D 1S/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3/t28-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,22,2,1,24,23,25,26,3,4,5,14,15,27,28,6,11,7,8,9,10,13,12,16,30,29,31,34,35,32,33,36/E:(1,2,3,4)(13,14)(18,19)(22,23)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;s22;s22;;s25;s7s17s18;s8s19s20;s13s16s23;s21s24s25;d13;s9s15;s10s15;s12;s11s26;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s34;/rC:8.514,-4.4474,0;7.9202,-3.6357,0;2.814,1.8135,0;1.3123,2.6825,0;6.5129,-4.6525,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;8.0972,-5.3626,0;7.0954,-5.4653,0;6.9196,-3.7383,0;2.8209,3.5575,0;;-.3065,.9519,0;7.7543,-6.9557,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;1.8029,5.5681,0;.0728,4.5647,0;2.9411,-4.1518,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.762,-2.4291,0;4.3435,-3.1354,0;5.3381,-3.032,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;8.5043,-6.2837,0;6.8834,-6.4499,0;3.3218,4.423,0;6.3328,-2.9286,0;.5007,1.5426,0;9.0114,-4.3964,0;8.1234,-3.1788,0;3.0629,1.3799,0;.8123,2.6823,0;6.0154,-4.7032,0;-.7634,.7488,0;-.5571,1.3846,0;8.1251,-7.2912,0;7.4594,-7.3595,0;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;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;3.3976,-4.3557,0;2.4845,-3.9479,0;2.7372,-4.6084,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;4.3952,-3.6327,0;4.2918,-2.638,0;5.2864,-2.5347,0;5.3898,-3.5293,0;5.5675,2.6746,0;.687,5.4989,0;3.8218,4.4225,0;

Duplicates CHEMBL106536_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p0.sdf

Formula	C₂₈H₃₈N₂O₅S
MW	514.68
InChIKey	RDNYXEDBZMOHTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.69
logP	5.2805
PSA	96.77
MR	148.507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.4132
PM7_Total_Energy_ev	-5977.28412
PM7_Electronic_Energy_ev	-61973.28507
PM7_Dipole_Debye	3.26304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	477.43
PM7_COSMO_Volue_cubic_ang	641.08
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.60339179562761
OPENEYE_Name	(2~{R})-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methyl-amino]propyl]-2-(4-hydroxy-3,5-diisopropyl-phenyl)thiazolidin-4-one
SMILES	c1cc(cc2c1OCO2)OCCN(C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)C)O)C(C)C
Canonical_SMILES	CN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@@H]1c1cc(C(C)C)c(c(c1)C(C)C)O
InChI	1/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3
InChI_3D	1S/C28H38N2O5S/c1-18(2)22-13-20(14-23(19(3)4)27(22)32)28-30(26(31)16-36-28)10-6-9-29(5)11-12-33-21-7-8-24-25(15-21)35-17-34-24/h7-8,13-15,18-19,28,32H,6,9-12,16-17H2,1-5H3/t28-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,22,2,1,24,23,25,26,3,4,5,14,15,27,28,6,11,7,8,9,10,13,12,16,30,29,31,34,35,32,33,36/E:(1,2,3,4)(13,14)(18,19)(22,23)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;s22;s22;;s25;s7s17s18;s8s19s20;s13s16s23;s21s24s25;d13;s9s15;s10s15;s12;s11s26;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s34;/rC:8.514,-4.4474,0;7.9202,-3.6357,0;2.814,1.8135,0;1.3123,2.6825,0;6.5129,-4.6525,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;8.0972,-5.3626,0;7.0954,-5.4653,0;6.9196,-3.7383,0;2.8209,3.5575,0;;-.3065,.9519,0;7.7543,-6.9557,0;1.3131,.9519,0;5.0635,1.6766,0;5.0714,3.6766,0;1.8029,5.5681,0;.0728,4.5647,0;2.9411,-4.1518,0;2.1751,-1.6194,0;1.5883,-.8097,0;2.762,-2.4291,0;4.3435,-3.1354,0;5.3381,-3.032,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;8.5043,-6.2837,0;6.8834,-6.4499,0;3.3218,4.423,0;6.3328,-2.9286,0;.5007,1.5426,0;9.0114,-4.3964,0;8.1234,-3.1788,0;3.0629,1.3799,0;.8123,2.6823,0;6.0154,-4.7032,0;-.7634,.7488,0;-.5571,1.3846,0;8.1251,-7.2912,0;7.4594,-7.3595,0;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;2.0537,5.1355,0;1.5521,6.0006,0;2.2354,5.8189,0;-.178,4.9972,0;.3236,4.1322,0;-.3597,4.3139,0;3.3976,-4.3557,0;2.4845,-3.9479,0;2.7372,-4.6084,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;4.3952,-3.6327,0;4.2918,-2.638,0;5.2864,-2.5347,0;5.3898,-3.5293,0;5.5675,2.6746,0;.687,5.4989,0;3.8218,4.4225,0;
Duplicates	CHEMBL106536_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106536_s0_p0.sdf