CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199105 (2542052)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey DZIYQCFTIACOFU-ARLKJREENA-N

Entry_Date 2023-10-01

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 35.23925

PM7_Total_Energy_ev -4483.06073

PM7_Electronic_Energy_ev -36830.54309

PM7_Dipole_Debye 8.48773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 398.03

PM7_COSMO_Volue_cubic_ang 468.83

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.7060951357466063

OPENEYE_Name 2-methyl-3-[4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(c(c(c1)S(=O)(=O)N)C)c2ccc(cc2)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES Cc1c(cccc1S(=O)(=O)N)c1ccc(cc1)c1c(C)[nH]nc1c1ccncc1

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

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

AuxInfo 1/1/N:21,22,1,2,7,3,4,5,6,8,9,10,11,17,20,12,13,15,14,18,16,19,26,23,25,24,27,28,29/E:(6,7)(8,9)(10,11)(12,13)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d8;s9;s3d4;s5d6;s2s12;s8d9;s13;d14;d7s17;s15s16;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:-7.0328,-.4667,0;-6.0809,-.7732,0;-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-7.2415,.5166,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-5.5443,.8768,0;-6.4983,1.1934,0;0,-1,0;-.5017,-2.5379,0;-4.2401,2.0436,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-6.9136,3.1498,0;-7.6842,1.9639,0;-5.7278,2.3792,0;-6.706,2.1716,0;-7.404,-.8017,0;-5.9771,-1.2623,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-7.7175,.6698,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5734,2.4163,0;-3.9067,1.671,0;-3.8674,2.377,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;

Duplicates CHEMBL5199105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199105.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	DZIYQCFTIACOFU-ARLKJREENA-N
Entry_Date	2023-10-01
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	35.23925
PM7_Total_Energy_ev	-4483.06073
PM7_Electronic_Energy_ev	-36830.54309
PM7_Dipole_Debye	8.48773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	398.03
PM7_COSMO_Volue_cubic_ang	468.83
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.7060951357466063
OPENEYE_Name	2-methyl-3-[4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(c(c(c1)S(=O)(=O)N)C)c2ccc(cc2)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	Cc1c(cccc1S(=O)(=O)N)c1ccc(cc1)c1c(C)[nH]nc1c1ccncc1
InChI	1/C22H20N4O2S/c1-14-19(4-3-5-20(14)29(23,27)28)16-6-8-17(9-7-16)21-15(2)25-26-22(21)18-10-12-24-13-11-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h25H,23H2
InChI_3D	1S/C22H20N4O2S/c1-14-19(4-3-5-20(14)29(23,27)28)16-6-8-17(9-7-16)21-15(2)25-26-22(21)18-10-12-24-13-11-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,7,3,4,5,6,8,9,10,11,17,20,12,13,15,14,18,16,19,26,23,25,24,27,28,29/E:(6,7)(8,9)(10,11)(12,13)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;d8;s9;s3d4;s5d6;s2s12;s8d9;s13;d14;d7s17;s15s16;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:-7.0328,-.4667,0;-6.0809,-.7732,0;-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-7.2415,.5166,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-5.5443,.8768,0;-6.4983,1.1934,0;0,-1,0;-.5017,-2.5379,0;-4.2401,2.0436,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-6.9136,3.1498,0;-7.6842,1.9639,0;-5.7278,2.3792,0;-6.706,2.1716,0;-7.404,-.8017,0;-5.9771,-1.2623,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-7.7175,.6698,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5734,2.4163,0;-3.9067,1.671,0;-3.8674,2.377,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;
Duplicates	CHEMBL5199105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199105.sdf