CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187083 (2528968)

Formula C₂₀H₂₄N₂O₄S

MW 388.48

InChIKey JDYHWAGTSYKPIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.7472

PSA 84.09

MR 109.629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.19548

PM7_Total_Energy_ev -4511.03976

PM7_Electronic_Energy_ev -38389.17698

PM7_Dipole_Debye 4.90045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 371.59

PM7_COSMO_Volue_cubic_ang 463.29

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.48241470513794

OPENEYE_Name ~{N}-(1-acetylindolin-5-yl)-5-isopropyl-2-methoxy-benzenesulfonamide

SMILES c1cc(c(cc1C(C)C)S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)C)OC

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)C(C)C

InChI 1/C20H24N2O4S/c1-13(2)15-5-8-19(26-4)20(12-15)27(24,25)21-17-6-7-18-16(11-17)9-10-22(18)14(3)23/h5-8,11-13,21H,9-10H2,1-4H3

InChI_3D 1S/C20H24N2O4S/c1-13(2)15-5-8-19(26-4)20(12-15)27(24,25)21-17-6-7-18-16(11-17)9-10-22(18)14(3)23/h5-8,11-13,21H,9-10H2,1-4H3

AuxInfo 1/0/N:17,18,16,19,1,3,2,4,14,15,5,6,20,13,8,7,10,9,11,12,22,21,23,24,25,26,27/E:(1,2)(24,25)/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s6d11;;s7;s14;s13;;;;s8s17s18;s9s13s15;s10;d13;;;s11s19;s12s22d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:-.8584,-5.2616,0;.868,1.5138,0;0,1.0058,0;.0084,-4.7629,0;.868,-.4978,0;-1.7281,-3.7602,0;1.736,-.0012,0;-1.7266,-4.7654,0;1.736,1.0058,0;;.0069,-3.7577,0;-.8613,-3.2512,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;-3.0937,-4.4033,0;-2.0887,-6.1325,0;1.739,-3.7603,0;-2.5912,-5.2679,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-1.8639,-1.5027,0;.1361,-1.4998,0;.8737,-3.259,0;-.8639,-1.5013,0;-.8577,-5.7616,0;.868,2.0138,0;-.4337,1.2545,0;.4414,-5.0129,0;.8677,-.9978,0;-2.1622,-3.5121,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-2.6614,-4.1521,0;-3.526,-4.6546,0;-3.345,-3.971,0;-1.6564,-5.8812,0;-2.521,-6.3837,0;-1.8375,-6.5648,0;1.4883,-4.1929,0;1.9896,-3.3277,0;2.1716,-4.011,0;-3.0235,-5.5192,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187083

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187083.sdf

Formula	C₂₀H₂₄N₂O₄S
MW	388.48
InChIKey	JDYHWAGTSYKPIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.7472
PSA	84.09
MR	109.629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.19548
PM7_Total_Energy_ev	-4511.03976
PM7_Electronic_Energy_ev	-38389.17698
PM7_Dipole_Debye	4.90045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	371.59
PM7_COSMO_Volue_cubic_ang	463.29
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.48241470513794
OPENEYE_Name	~{N}-(1-acetylindolin-5-yl)-5-isopropyl-2-methoxy-benzenesulfonamide
SMILES	c1cc(c(cc1C(C)C)S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)C)OC
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C)C(C)C
InChI	1/C20H24N2O4S/c1-13(2)15-5-8-19(26-4)20(12-15)27(24,25)21-17-6-7-18-16(11-17)9-10-22(18)14(3)23/h5-8,11-13,21H,9-10H2,1-4H3
InChI_3D	1S/C20H24N2O4S/c1-13(2)15-5-8-19(26-4)20(12-15)27(24,25)21-17-6-7-18-16(11-17)9-10-22(18)14(3)23/h5-8,11-13,21H,9-10H2,1-4H3
AuxInfo	1/0/N:17,18,16,19,1,3,2,4,14,15,5,6,20,13,8,7,10,9,11,12,22,21,23,24,25,26,27/E:(1,2)(24,25)/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s5;s1d6;s2d7;s3d5;s4;s6d11;;s7;s14;s13;;;;s8s17s18;s9s13s15;s10;d13;;;s11s19;s12s22d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s22;/rC:-.8584,-5.2616,0;.868,1.5138,0;0,1.0058,0;.0084,-4.7629,0;.868,-.4978,0;-1.7281,-3.7602,0;1.736,-.0012,0;-1.7266,-4.7654,0;1.736,1.0058,0;;.0069,-3.7577,0;-.8613,-3.2512,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;-3.0937,-4.4033,0;-2.0887,-6.1325,0;1.739,-3.7603,0;-2.5912,-5.2679,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-1.8639,-1.5027,0;.1361,-1.4998,0;.8737,-3.259,0;-.8639,-1.5013,0;-.8577,-5.7616,0;.868,2.0138,0;-.4337,1.2545,0;.4414,-5.0129,0;.8677,-.9978,0;-2.1622,-3.5121,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-2.6614,-4.1521,0;-3.526,-4.6546,0;-3.345,-3.971,0;-1.6564,-5.8812,0;-2.521,-6.3837,0;-1.8375,-6.5648,0;1.4883,-4.1929,0;1.9896,-3.3277,0;2.1716,-4.011,0;-3.0235,-5.5192,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187083.sdf