CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185136 (2526895)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey PYFQJXSTRIPAOA-ARLKJREENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 3.61

logP 5.851

PSA 110.11

MR 113.617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.61729

PM7_Total_Energy_ev -4483.22036

PM7_Electronic_Energy_ev -36626.25344

PM7_Dipole_Debye 5.55359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 400.35

PM7_COSMO_Volue_cubic_ang 473.15

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.7109824719101123

OPENEYE_Name 4-methyl-3-[4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(ccc1c2cc(ccc2C)S(=O)(=O)N)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES Cc1[nH]nc(c1c1ccc(cc1)c1cc(ccc1C)S(=O)(=O)N)c1ccncc1

InChI 1/C22H20N4O2S/c1-14-3-8-19(29(23,27)28)13-20(14)16-4-6-17(7-5-16)21-15(2)25-26-22(21)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h25H,23H2

InChI_3D 1S/C22H20N4O2S/c1-14-3-8-19(29(23,27)28)13-20(14)16-4-6-17(7-5-16)21-15(2)25-26-22(21)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)

AuxInfo 1/1/N:21,22,5,1,2,3,4,6,7,8,10,11,9,17,20,12,13,14,18,15,16,19,26,23,25,24,27,28,29/E:(4,5)(6,7)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;s1d2;s3d4;s7d8;s9s12;s13;s5d15;s6d9;s14s16;d16;s17;s20;s10d11;d19;s20s24;;;;s18s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s25;s26;s26;/rC:-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-7.7457,-.2337,0;-7.9544,.7496,0;-.8675,.4975,0;.8675,.4975,0;-6.2572,1.1098,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;;-6.0485,.1266,0;-.8107,-1.5853,0;-6.7938,-.5402,0;-7.2112,1.4263,0;0,-1,0;-.5017,-2.5379,0;-6.5861,-1.5184,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-7.7823,4.1164,0;-8.5528,2.9306,0;-6.5964,3.3458,0;-7.5746,3.1382,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-8.1169,-.5687,0;-8.4304,.9028,0;-1.3001,.2469,0;1.3001,.2469,0;-5.8846,1.4432,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.097,-1.4146,0;-7.0752,-1.6223,0;-6.4823,-2.0075,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-8.2577,4.271,0;-7.4106,4.4509,0;

Duplicates CHEMBL5185136

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185136.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	PYFQJXSTRIPAOA-ARLKJREENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	3.61
logP	5.851
PSA	110.11
MR	113.617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.61729
PM7_Total_Energy_ev	-4483.22036
PM7_Electronic_Energy_ev	-36626.25344
PM7_Dipole_Debye	5.55359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	400.35
PM7_COSMO_Volue_cubic_ang	473.15
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.7109824719101123
OPENEYE_Name	4-methyl-3-[4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2cc(ccc2C)S(=O)(=O)N)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	Cc1[nH]nc(c1c1ccc(cc1)c1cc(ccc1C)S(=O)(=O)N)c1ccncc1
InChI	1/C22H20N4O2S/c1-14-3-8-19(29(23,27)28)13-20(14)16-4-6-17(7-5-16)21-15(2)25-26-22(21)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h25H,23H2
InChI_3D	1S/C22H20N4O2S/c1-14-3-8-19(29(23,27)28)13-20(14)16-4-6-17(7-5-16)21-15(2)25-26-22(21)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,5,1,2,3,4,6,7,8,10,11,9,17,20,12,13,14,18,15,16,19,26,23,25,24,27,28,29/E:(4,5)(6,7)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s8;s1d2;s3d4;s7d8;s9s12;s13;s5d15;s6d9;s14s16;d16;s17;s20;s10d11;d19;s20s24;;;;s18s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s25;s26;s26;/rC:-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-7.7457,-.2337,0;-7.9544,.7496,0;-.8675,.4975,0;.8675,.4975,0;-6.2572,1.1098,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;;-6.0485,.1266,0;-.8107,-1.5853,0;-6.7938,-.5402,0;-7.2112,1.4263,0;0,-1,0;-.5017,-2.5379,0;-6.5861,-1.5184,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-7.7823,4.1164,0;-8.5528,2.9306,0;-6.5964,3.3458,0;-7.5746,3.1382,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-8.1169,-.5687,0;-8.4304,.9028,0;-1.3001,.2469,0;1.3001,.2469,0;-5.8846,1.4432,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.097,-1.4146,0;-7.0752,-1.6223,0;-6.4823,-2.0075,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-8.2577,4.271,0;-7.4106,4.4509,0;
Duplicates	CHEMBL5185136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185136.sdf