CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199195_s0 (2542147)

Formula C₁₉H₁₉N₃O₃S₂

MW 401.5

InChIKey BKNGRHCRIDDABA-JQHVODBVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 5.3622

PSA 138.77

MR 107.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.16591

PM7_Total_Energy_ev -4387.89079

PM7_Electronic_Energy_ev -33518.8685

PM7_Dipole_Debye 4.83811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 401.35

PM7_COSMO_Volue_cubic_ang 448.43

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 3.566499557401607

OPENEYE_Name (2~{S})-2-(4-methyl-5-sulfamoyl-thiazol-2-yl)-~{N}-(4-phenylphenyl)propanamide

SMILES c1ccc(cc1)c2ccc(cc2)NC(=O)C(c3nc(c(s3)S(=O)(=O)N)C)C

Canonical_SMILES O=C([C@@H](c1nc(c(s1)S(=O)(=O)N)C)C)Nc1ccc(cc1)c1ccccc1

InChI 1/C19H19N3O3S2/c1-12(18-21-13(2)19(26-18)27(20,24)25)17(23)22-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,23)(H2,20,24,25)/f/h22H,20H2

InChI_3D 1S/C19H19N3O3S2/c1-12(18-21-13(2)19(26-18)27(20,24)25)17(23)22-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,23)(H2,20,24,25)/t12-/m0/s1

AuxInfo 1/1/N:18,17,1,2,3,4,5,6,7,8,9,19,13,10,11,12,16,15,14,21,20,22,23,24,25,26,27/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;s13;;s15s16s18;s13d15;;s12s16;d16;;;s14s15;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s21;s21;s22;/rC:.774,8.682,0;.1017,7.9416,0;1.7525,8.4756,0;.4111,6.9852,0;2.0619,7.5192,0;1.0282,5.0773,0;2.679,5.6113,0;1.3375,4.1209,0;2.9883,4.6549,0;1.3927,6.7691,0;1.7005,5.8177,0;2.3192,3.9048,0;;-.3065,.9519,0;1.3131,.9519,0;1.9568,2.2111,0;-.5889,-.8082,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;-2.2089,1.5692,0;2.6269,2.9534,0;.9789,2.4203,0;-1.5663,.3094,0;-.949,2.2117,0;.5007,1.5426,0;-1.2577,1.2606,0;.6201,9.1577,0;-.3871,8.0469,0;2.087,8.8472,0;.0749,6.6151,0;2.5511,7.416,0;.5394,5.1827,0;3.0135,5.9829,0;1.0014,3.7508,0;3.4776,4.5517,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.0481,.4621,0;2.0966,.1543,0;2.7262,-.1675,0;2.7403,1.4135,0;-2.313,2.0582,0;-2.5803,1.2345,0;3.1159,2.8488,0;

Duplicates CHEMBL5199195_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199195_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199195_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199195_s0.sdf

Formula	C₁₉H₁₉N₃O₃S₂
MW	401.5
InChIKey	BKNGRHCRIDDABA-JQHVODBVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	5.3622
PSA	138.77
MR	107.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.16591
PM7_Total_Energy_ev	-4387.89079
PM7_Electronic_Energy_ev	-33518.8685
PM7_Dipole_Debye	4.83811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	401.35
PM7_COSMO_Volue_cubic_ang	448.43
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	3.566499557401607
OPENEYE_Name	(2~{S})-2-(4-methyl-5-sulfamoyl-thiazol-2-yl)-~{N}-(4-phenylphenyl)propanamide
SMILES	c1ccc(cc1)c2ccc(cc2)NC(=O)C(c3nc(c(s3)S(=O)(=O)N)C)C
Canonical_SMILES	O=C([C@@H](c1nc(c(s1)S(=O)(=O)N)C)C)Nc1ccc(cc1)c1ccccc1
InChI	1/C19H19N3O3S2/c1-12(18-21-13(2)19(26-18)27(20,24)25)17(23)22-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,23)(H2,20,24,25)/f/h22H,20H2
InChI_3D	1S/C19H19N3O3S2/c1-12(18-21-13(2)19(26-18)27(20,24)25)17(23)22-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,22,23)(H2,20,24,25)/t12-/m0/s1
AuxInfo	1/1/N:18,17,1,2,3,4,5,6,7,8,9,19,13,10,11,12,16,15,14,21,20,22,23,24,25,26,27/E:(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:27.6/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;;;s13;;s15s16s18;s13d15;;s12s16;d16;;;s14s15;s14s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s21;s21;s22;/rC:.774,8.682,0;.1017,7.9416,0;1.7525,8.4756,0;.4111,6.9852,0;2.0619,7.5192,0;1.0282,5.0773,0;2.679,5.6113,0;1.3375,4.1209,0;2.9883,4.6549,0;1.3927,6.7691,0;1.7005,5.8177,0;2.3192,3.9048,0;;-.3065,.9519,0;1.3131,.9519,0;1.9568,2.2111,0;-.5889,-.8082,0;2.5723,.3082,0;2.2646,1.2597,0;1.0014,0,0;-2.2089,1.5692,0;2.6269,2.9534,0;.9789,2.4203,0;-1.5663,.3094,0;-.949,2.2117,0;.5007,1.5426,0;-1.2577,1.2606,0;.6201,9.1577,0;-.3871,8.0469,0;2.087,8.8472,0;.0749,6.6151,0;2.5511,7.416,0;.5394,5.1827,0;3.0135,5.9829,0;1.0014,3.7508,0;3.4776,4.5517,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.0481,.4621,0;2.0966,.1543,0;2.7262,-.1675,0;2.7403,1.4135,0;-2.313,2.0582,0;-2.5803,1.2345,0;3.1159,2.8488,0;
Duplicates	CHEMBL5199195_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199195_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199195_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199195_s0.sdf