CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198878 (2541827)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey KFWXZDCRTGGFFN-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 32.27506

PM7_Total_Energy_ev -4483.18415

PM7_Electronic_Energy_ev -36912.21422

PM7_Dipole_Debye 7.62982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 402.05

PM7_COSMO_Volue_cubic_ang 469.09

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.776

PM7_Global_Hardness_ev 4.388

PM7_Global_Softness_ev 0.22789425706472197

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.097

PM7_Electrophilicity_ev 2.7548870783956243

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2C)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES Cc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1

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

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

AuxInfo 1/1/N:21,22,1,2,5,3,4,6,7,10,11,8,9,17,20,15,13,12,18,14,16,19,26,23,25,24,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;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:-7.2084,1.4056,0;-6.2578,1.095,0;-3.2194,-1.7084,0;-4.1713,-1.4019,0;-7.9546,.7321,0;-.8675,.4975,0;.8675,.4975,0;-2.6829,-.0583,0;-6.792,-.5558,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-6.0459,.1177,0;-4.3801,-.4186,0;;-.8107,-1.5853,0;-3.6369,.2582,0;-7.7502,-.252,0;0,-1,0;-.5017,-2.5379,0;-4.0003,1.97,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.2348,-1.5921,0;-9.1625,-.1798,0;-7.8225,-1.6644,0;-8.4925,-.9221,0;-7.3122,1.8947,0;-5.8867,1.43,0;-3.1156,-2.1975,0;-4.5425,-1.7369,0;-8.4298,.8874,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3102,.275,0;-6.686,-1.0445,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4894,1.8662,0;-3.5112,2.0738,0;-4.1041,2.4591,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-9.7105,-1.4382,0;-9.1303,-2.0811,0;

Duplicates CHEMBL5198878

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198878.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	KFWXZDCRTGGFFN-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	32.27506
PM7_Total_Energy_ev	-4483.18415
PM7_Electronic_Energy_ev	-36912.21422
PM7_Dipole_Debye	7.62982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	402.05
PM7_COSMO_Volue_cubic_ang	469.09
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.776
PM7_Global_Hardness_ev	4.388
PM7_Global_Softness_ev	0.22789425706472197
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.097
PM7_Electrophilicity_ev	2.7548870783956243
OPENEYE_Name	3-[2-methyl-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2C)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	Cc1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1
InChI	1/C22H20N4O2S/c1-14-12-18(21-15(2)25-26-22(21)16-8-10-24-11-9-16)6-7-20(14)17-4-3-5-19(13-17)29(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)/f/h25H,23H2
InChI_3D	1S/C22H20N4O2S/c1-14-12-18(21-15(2)25-26-22(21)16-8-10-24-11-9-16)6-7-20(14)17-4-3-5-19(13-17)29(23,27)28/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,5,3,4,6,7,10,11,8,9,17,20,15,13,12,18,14,16,19,26,23,25,24,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;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:-7.2084,1.4056,0;-6.2578,1.095,0;-3.2194,-1.7084,0;-4.1713,-1.4019,0;-7.9546,.7321,0;-.8675,.4975,0;.8675,.4975,0;-2.6829,-.0583,0;-6.792,-.5558,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-6.0459,.1177,0;-4.3801,-.4186,0;;-.8107,-1.5853,0;-3.6369,.2582,0;-7.7502,-.252,0;0,-1,0;-.5017,-2.5379,0;-4.0003,1.97,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.2348,-1.5921,0;-9.1625,-.1798,0;-7.8225,-1.6644,0;-8.4925,-.9221,0;-7.3122,1.8947,0;-5.8867,1.43,0;-3.1156,-2.1975,0;-4.5425,-1.7369,0;-8.4298,.8874,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3102,.275,0;-6.686,-1.0445,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.4894,1.8662,0;-3.5112,2.0738,0;-4.1041,2.4591,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-9.7105,-1.4382,0;-9.1303,-2.0811,0;
Duplicates	CHEMBL5198878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198878.sdf