CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198175_t0 (2541089)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey KCCVMXZDTSCVME-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 3.67

logP 5.851

PSA 110.11

MR 113.617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.91929

PM7_Total_Energy_ev -4482.96152

PM7_Electronic_Energy_ev -36375.96791

PM7_Dipole_Debye 6.93885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 395.87

PM7_COSMO_Volue_cubic_ang 466.55

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.8014660578126778

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

SMILES c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3c[nH]nc3c4ccncc4

Canonical_SMILES Cc1c(ccc(c1C)S(=O)(=O)N)c1ccc(cc1)c1c[nH]nc1c1ccncc1

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

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,15,14,16,19,20,26,23,25,24,27,28,29/E:(3,4)(5,6)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s8;;s1d2;s3d4;s5s12;s7d8;d11s13;d14;s17;s6d18;s15s16;s17;s18;s9d10;d20;s11s24;;;;s19s26d27d28;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;-6.7909,-.5435,0;-7.7463,-.2312,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-2.5379,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-6.0485,.1265,0;;-.8107,-1.5853,0;-6.2519,1.1057,0;-7.2074,1.4179,0;-7.9594,.7511,0;0,-1,0;-5.5066,1.7724,0;-7.4107,2.3971,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-10.5734,1.6054,0;-9.9335,.3442,0;-9.3122,2.2453,0;-9.6228,1.2947,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-6.6871,-1.0326,0;-8.1175,-.5662,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7962,-2.9419,0;-5.1732,1.3998,0;-5.84,2.1451,0;-5.134,2.1058,0;-7.9003,2.2954,0;-6.9211,2.4987,0;-7.5124,2.8866,0;.7931,-2.9458,0;-10.9455,1.2715,0;-10.6765,2.0946,0;

Duplicates CHEMBL5198175_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t0.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	KCCVMXZDTSCVME-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	3.67
logP	5.851
PSA	110.11
MR	113.617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.91929
PM7_Total_Energy_ev	-4482.96152
PM7_Electronic_Energy_ev	-36375.96791
PM7_Dipole_Debye	6.93885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	395.87
PM7_COSMO_Volue_cubic_ang	466.55
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.8014660578126778
OPENEYE_Name	2,3-dimethyl-4-[4-[3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3c[nH]nc3c4ccncc4
Canonical_SMILES	Cc1c(ccc(c1C)S(=O)(=O)N)c1ccc(cc1)c1c[nH]nc1c1ccncc1
InChI	1/C22H20N4O2S/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)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/c1-14-15(2)21(29(23,27)28)8-7-19(14)16-3-5-17(6-4-16)20-13-25-26-22(20)18-9-11-24-12-10-18/h3-13H,1-2H3,(H,25,26)(H2,23,27,28)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,17,18,12,13,15,14,16,19,20,26,23,25,24,27,28,29/E:(3,4)(5,6)(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;s8;;s1d2;s3d4;s5s12;s7d8;d11s13;d14;s17;s6d18;s15s16;s17;s18;s9d10;d20;s11s24;;;;s19s26d27d28;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;-6.7909,-.5435,0;-7.7463,-.2312,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-2.5379,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-6.0485,.1265,0;;-.8107,-1.5853,0;-6.2519,1.1057,0;-7.2074,1.4179,0;-7.9594,.7511,0;0,-1,0;-5.5066,1.7724,0;-7.4107,2.3971,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-10.5734,1.6054,0;-9.9335,.3442,0;-9.3122,2.2453,0;-9.6228,1.2947,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-6.6871,-1.0326,0;-8.1175,-.5662,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7962,-2.9419,0;-5.1732,1.3998,0;-5.84,2.1451,0;-5.134,2.1058,0;-7.9003,2.2954,0;-6.9211,2.4987,0;-7.5124,2.8866,0;.7931,-2.9458,0;-10.9455,1.2715,0;-10.6765,2.0946,0;
Duplicates	CHEMBL5198175_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198175_t0.sdf