CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190962_t0 (2533226)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey WGWMFTZBMNPELG-ZGZFQTMPNA-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 3.55

logP 5.851

PSA 110.11

MR 113.617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.27841

PM7_Total_Energy_ev -4483.22431

PM7_Electronic_Energy_ev -36360.44553

PM7_Dipole_Debye 6.77707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 411.12

PM7_COSMO_Volue_cubic_ang 466.89

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.862138210427431

OPENEYE_Name 3-[4-[3-(2,6-dimethyl-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3c[nH]nc3c4cc(nc(c4)C)C

Canonical_SMILES Cc1nc(C)cc(c1)c1n[nH]cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N

InChI 1/C22H20N4O2S/c1-14-10-19(11-15(2)25-14)22-21(13-24-26-22)17-8-6-16(7-9-17)18-4-3-5-20(12-18)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)/f/h24H,23H2

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

AuxInfo 1/1/N:21,22,1,2,7,3,4,5,6,9,10,8,11,19,20,12,13,14,15,17,16,18,26,25,24,23,27,28,29/E:(1,2)(6,7)(8,9)(10,11)(14,15)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s3d4;s5d6;s2d8s12;d9s10;d11s13;d7s8;s15s16;s9;d10;s19;s20;d18;d19s20;s11s23;;;;s17s26d27d28;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;-5.5443,.8768,0;-.8675,.4975,0;.8675,.4975,0;-.5017,-2.5379,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-6.4983,1.1934,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.3856,2.3732,0;.8111,-1.5856,0;0,2.0104,0;.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;-5.1717,1.2102,0;-1.3001,.2469,0;1.3001,.2469,0;-.7962,-2.9419,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;

Duplicates CHEMBL5190962_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t0.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	WGWMFTZBMNPELG-ZGZFQTMPNA-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	3.55
logP	5.851
PSA	110.11
MR	113.617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.27841
PM7_Total_Energy_ev	-4483.22431
PM7_Electronic_Energy_ev	-36360.44553
PM7_Dipole_Debye	6.77707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	411.12
PM7_COSMO_Volue_cubic_ang	466.89
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.862138210427431
OPENEYE_Name	3-[4-[3-(2,6-dimethyl-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3c[nH]nc3c4cc(nc(c4)C)C
Canonical_SMILES	Cc1nc(C)cc(c1)c1n[nH]cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N
InChI	1/C22H20N4O2S/c1-14-10-19(11-15(2)25-14)22-21(13-24-26-22)17-8-6-16(7-9-17)18-4-3-5-20(12-18)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)/f/h24H,23H2
InChI_3D	1S/C22H20N4O2S/c1-14-10-19(11-15(2)25-14)22-21(13-24-26-22)17-8-6-16(7-9-17)18-4-3-5-20(12-18)29(23,27)28/h3-13H,1-2H3,(H,24,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,7,3,4,5,6,9,10,8,11,19,20,12,13,14,15,17,16,18,26,25,24,23,27,28,29/E:(1,2)(6,7)(8,9)(10,11)(14,15)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;;s3d4;s5d6;s2d8s12;d9s10;d11s13;d7s8;s15s16;s9;d10;s19;s20;d18;d19s20;s11s23;;;;s17s26d27d28;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;-5.5443,.8768,0;-.8675,.4975,0;.8675,.4975,0;-.5017,-2.5379,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-6.4983,1.1934,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.3856,2.3732,0;.8111,-1.5856,0;0,2.0104,0;.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;-5.1717,1.2102,0;-1.3001,.2469,0;1.3001,.2469,0;-.7962,-2.9419,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;
Duplicates	CHEMBL5190962_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t0.sdf