CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107139_s0_p7 (7592)

Formula C₃₂H₄₇N₂O₅S

MW 571.79

InChIKey HRSZLILMOUCKMN-DNHKTXKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.66

logP 4.9918

PSA 97.97

MR 168.759

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.30722

PM7_Total_Energy_ev -6584.81613

PM7_Electronic_Energy_ev -76710.04368

PM7_Dipole_Debye 16.92082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.421

PM7_LUMO_Energy_ev -2.959

PM7_COSMO_Area_square_ang 504.73

PM7_COSMO_Volue_cubic_ang 743.47

PM7_Electron_Affinity_ev 2.959

PM7_Ionization_Energy_ev 10.421

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -6.69

PM7_Electronigativity_ev 6.69

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 5.997869203966765

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

SMILES c1cc(cc2c1OCO2)OCCCC[NH+](C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES C[N@@H+](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/p+1/fC32H47N2O5S/h33H/q+1

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/p+1/t30-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:6.0584,-9.9356,0;6.4645,-9.0155,0;2.814,1.8135,0;1.3123,2.6825,0;4.8802,-8.3051,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;5.0574,-10.0323,0;4.4676,-9.216,0;5.8754,-8.2003,0;2.8209,3.5575,0;;-.3065,.9519,0;3.5063,-10.5319,0;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;4.1585,-2.6519,0;4.5226,-4.8581,0;5.1094,-5.6678,0;2.1751,-1.6194,0;1.5883,-.8097,0;3.9357,-4.0484,0;2.762,-2.4291,0;5.6963,-6.4775,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;4.4633,-10.8454,0;3.5089,-9.5247,0;3.3218,4.423,0;6.2831,-7.2872,0;.5007,1.5426,0;6.3513,-10.3408,0;6.9617,-8.963,0;3.0629,1.3799,0;.8123,2.6823,0;4.5876,-7.8997,0;-.7634,.7488,0;-.5571,1.3846,0;3.4012,-11.0207,0;3.0092,-10.4784,0;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;3.8651,-2.247,0;4.452,-3.0567,0;4.5634,-2.3585,0;4.1177,-5.1516,0;4.9274,-4.5647,0;5.5143,-5.3744,0;4.7046,-5.9612,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.3571,-2.7225,0;3.1668,-2.1356,0;6.1011,-6.1841,0;5.2914,-6.7709,0;3.8218,4.4225,0;2.944,-3.5322,0;

Duplicates CHEMBL107139_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p7.sdf

Formula	C₃₂H₄₇N₂O₅S
MW	571.79
InChIKey	HRSZLILMOUCKMN-DNHKTXKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.66
logP	4.9918
PSA	97.97
MR	168.759
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.30722
PM7_Total_Energy_ev	-6584.81613
PM7_Electronic_Energy_ev	-76710.04368
PM7_Dipole_Debye	16.92082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.421
PM7_LUMO_Energy_ev	-2.959
PM7_COSMO_Area_square_ang	504.73
PM7_COSMO_Volue_cubic_ang	743.47
PM7_Electron_Affinity_ev	2.959
PM7_Ionization_Energy_ev	10.421
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-6.69
PM7_Electronigativity_ev	6.69
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	5.997869203966765
OPENEYE_Name	(~{R})-4-(1,3-benzodioxol-5-yloxy)butyl-[3-[(2~{R})-2-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-4-oxo-thiazolidin-3-yl]propyl]-methyl-ammonium
SMILES	c1cc(cc2c1OCO2)OCCCC[NH+](C)CCCN3C(=O)CSC3c4cc(c(c(c4)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	C[N@@H+](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/p+1/fC32H47N2O5S/h33H/q+1
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/p+1/t30-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:6.0584,-9.9356,0;6.4645,-9.0155,0;2.814,1.8135,0;1.3123,2.6825,0;4.8802,-8.3051,0;1.814,1.8174,0;3.3175,2.6835,0;1.8158,3.5525,0;5.0574,-10.0323,0;4.4676,-9.216,0;5.8754,-8.2003,0;2.8209,3.5575,0;;-.3065,.9519,0;3.5063,-10.5319,0;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;4.1585,-2.6519,0;4.5226,-4.8581,0;5.1094,-5.6678,0;2.1751,-1.6194,0;1.5883,-.8097,0;3.9357,-4.0484,0;2.762,-2.4291,0;5.6963,-6.4775,0;5.0675,2.6766,0;.9379,5.0664,0;1.0014,0,0;3.3488,-3.2388,0;-.5889,-.8082,0;4.4633,-10.8454,0;3.5089,-9.5247,0;3.3218,4.423,0;6.2831,-7.2872,0;.5007,1.5426,0;6.3513,-10.3408,0;6.9617,-8.963,0;3.0629,1.3799,0;.8123,2.6823,0;4.5876,-7.8997,0;-.7634,.7488,0;-.5571,1.3846,0;3.4012,-11.0207,0;3.0092,-10.4784,0;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;3.8651,-2.247,0;4.452,-3.0567,0;4.5634,-2.3585,0;4.1177,-5.1516,0;4.9274,-4.5647,0;5.5143,-5.3744,0;4.7046,-5.9612,0;1.7703,-1.9128,0;2.58,-1.3259,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.5309,-4.3419,0;4.3405,-3.755,0;2.3571,-2.7225,0;3.1668,-2.1356,0;6.1011,-6.1841,0;5.2914,-6.7709,0;3.8218,4.4225,0;2.944,-3.5322,0;
Duplicates	CHEMBL107139_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107139_s0_p7.sdf