CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190962_t1 (2533227)

Formula C₂₂H₂₀N₄O₂S

MW 404.49

InChIKey WGWMFTZBMNPELG-LPDQZMHHNA-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 31.15022

PM7_Total_Energy_ev -4483.26871

PM7_Electronic_Energy_ev -36441.84357

PM7_Dipole_Debye 3.21337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 411.31

PM7_COSMO_Volue_cubic_ang 469.15

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.9128721206364285

OPENEYE_Name 3-[4-[5-(2,6-dimethyl-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3cn[nH]c3c4cc(nc(c4)C)C

Canonical_SMILES Cc1nc(C)cc(c1)c1[nH]ncc1c1ccc(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/h26H,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;s11s13;d7s8;s15d16;s9;d10;s19;s20;s18;d19s20;d11s23;;;;s17s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s26;s26;/rC:5.7844,.1921,0;4.8346,-.121,0;3.4689,-2.3865,0;2.9329,-.7363,0;2.5129,-2.697,0;1.9769,-1.0469,0;6.5323,-.4795,0;5.3731,-1.7704,0;-.8675,.4975,0;.8675,.4975,0;.5006,-3.2882,0;3.6741,-1.4077,0;1.762,-2.0288,0;4.6252,-1.0988,0;;.8109,-2.3377,0;6.3305,-1.4642,0;0,-1.75,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.3856,2.3732,0;-.811,-2.3377,0;0,2.0104,0;-.4998,-3.2929,0;7.8185,-2.8004,0;7.7426,-1.3882,0;6.4064,-2.8763,0;7.0745,-2.1323,0;5.887,.6815,0;4.4626,.2131,0;3.8409,-2.7205,0;3.0377,-.2474,0;2.4103,-3.1864,0;1.6064,-.7112,0;7.0072,-.3229,0;5.2684,-2.2593,0;-1.3001,.2469,0;1.3001,.2469,0;.7951,-3.6923,0;-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;-1.2865,-2.1831,0;8.2939,-2.6453,0;7.7152,-3.2896,0;

Duplicates CHEMBL5190962_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t1.sdf

Formula	C₂₂H₂₀N₄O₂S
MW	404.49
InChIKey	WGWMFTZBMNPELG-LPDQZMHHNA-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	31.15022
PM7_Total_Energy_ev	-4483.26871
PM7_Electronic_Energy_ev	-36441.84357
PM7_Dipole_Debye	3.21337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	411.31
PM7_COSMO_Volue_cubic_ang	469.15
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.9128721206364285
OPENEYE_Name	3-[4-[5-(2,6-dimethyl-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3cn[nH]c3c4cc(nc(c4)C)C
Canonical_SMILES	Cc1nc(C)cc(c1)c1[nH]ncc1c1ccc(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/h26H,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;s11s13;d7s8;s15d16;s9;d10;s19;s20;s18;d19s20;d11s23;;;;s17s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s26;s26;/rC:5.7844,.1921,0;4.8346,-.121,0;3.4689,-2.3865,0;2.9329,-.7363,0;2.5129,-2.697,0;1.9769,-1.0469,0;6.5323,-.4795,0;5.3731,-1.7704,0;-.8675,.4975,0;.8675,.4975,0;.5006,-3.2882,0;3.6741,-1.4077,0;1.762,-2.0288,0;4.6252,-1.0988,0;;.8109,-2.3377,0;6.3305,-1.4642,0;0,-1.75,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;2.3856,2.3732,0;-.811,-2.3377,0;0,2.0104,0;-.4998,-3.2929,0;7.8185,-2.8004,0;7.7426,-1.3882,0;6.4064,-2.8763,0;7.0745,-2.1323,0;5.887,.6815,0;4.4626,.2131,0;3.8409,-2.7205,0;3.0377,-.2474,0;2.4103,-3.1864,0;1.6064,-.7112,0;7.0072,-.3229,0;5.2684,-2.2593,0;-1.3001,.2469,0;1.3001,.2469,0;.7951,-3.6923,0;-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;-1.2865,-2.1831,0;8.2939,-2.6453,0;7.7152,-3.2896,0;
Duplicates	CHEMBL5190962_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190962_t1.sdf