CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105937_s0_p0 (6199)

Formula C₃₁H₄₄N₂O₅S

MW 556.76

InChIKey FRGKOLSKMIBPHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 13

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 2

XLogP3 0

XLogP 6.07

logP 6.0188

PSA 96.77

MR 162.694

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.36931

PM7_Total_Energy_ev -6426.71598

PM7_Electronic_Energy_ev -74088.08551

PM7_Dipole_Debye 5.58729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 484.49

PM7_COSMO_Volue_cubic_ang 710.44

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.4530365317431633

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

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

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

InChI 1/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3

InChI_3D 1S/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/t29-/m0/s1

AuxInfo 1/0/N:17,18,19,20,21,22,23,26,24,2,1,27,25,28,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(2,3,4,5,6,7)(16,17)(23,24)(30,31)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;s17;s24;;s28;s7s18s19s20;s8s21s22s23;s13s16s25;s26s27s28;d13;s9s15;s10s15;s12;s11s29;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;s37;/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;2.5333,-5.0649,0;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;2.1751,-1.6194,0;1.5883,-.8097,0;2.9411,-4.1518,0;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;2.9898,-5.2688,0;2.0767,-4.861,0;2.3294,-5.5215,0;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;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;4.3952,-3.6327,0;4.2918,-2.638,0;5.2864,-2.5347,0;5.3898,-3.5293,0;3.8218,4.4225,0;

Duplicates CHEMBL105937_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p0.sdf

Formula	C₃₁H₄₄N₂O₅S
MW	556.76
InChIKey	FRGKOLSKMIBPHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	13
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	2
XLogP3	0
XLogP	6.07
logP	6.0188
PSA	96.77
MR	162.694
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.36931
PM7_Total_Energy_ev	-6426.71598
PM7_Electronic_Energy_ev	-74088.08551
PM7_Dipole_Debye	5.58729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	484.49
PM7_COSMO_Volue_cubic_ang	710.44
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.4530365317431633
OPENEYE_Name	(2~{S})-3-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-ethyl-amino]propyl]-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazolidin-4-one
SMILES	c1cc(cc2c1OCO2)OCCN(CC)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CCN(CCOc1ccc2c(c1)OCO2)CCCN1C(=O)CS[C@H]1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3
InChI_3D	1S/C31H44N2O5S/c1-8-32(14-15-36-22-10-11-25-26(18-22)38-20-37-25)12-9-13-33-27(34)19-39-29(33)21-16-23(30(2,3)4)28(35)24(17-21)31(5,6)7/h10-11,16-18,29,35H,8-9,12-15,19-20H2,1-7H3/t29-/m0/s1
AuxInfo	1/0/N:17,18,19,20,21,22,23,26,24,2,1,27,25,28,29,3,4,5,14,15,6,11,7,8,9,10,13,12,16,30,31,33,32,34,37,38,35,36,39/E:(2,3,4,5,6,7)(16,17)(23,24)(30,31)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s1;s5d9;s2d5;d7s8;;s13;;s6;;;;;;;;;s24;s17;s24;;s28;s7s18s19s20;s8s21s22s23;s13s16s25;s26s27s28;d13;s9s15;s10s15;s12;s11s29;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;s37;/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;2.5333,-5.0649,0;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;2.1751,-1.6194,0;1.5883,-.8097,0;2.9411,-4.1518,0;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;2.9898,-5.2688,0;2.0767,-4.861,0;2.3294,-5.5215,0;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;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;4.3952,-3.6327,0;4.2918,-2.638,0;5.2864,-2.5347,0;5.3898,-3.5293,0;3.8218,4.4225,0;
Duplicates	CHEMBL105937_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105937_s0_p0.sdf