CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191932 (2534282)

Formula C₂₅H₂₆N₄O₂S

MW 446.57

InChIKey HAXJROUNDJLRHV-AWUDZLTHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

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 4.38

logP 6.7762

PSA 110.11

MR 128.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.05733

PM7_Total_Energy_ev -4933.44336

PM7_Electronic_Energy_ev -43693.83783

PM7_Dipole_Debye 6.7525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 446.58

PM7_COSMO_Volue_cubic_ang 533.84

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.67503750283254

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

SMILES c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3c(n[nH]c3C)c4cc(nc(c4)C)C

Canonical_SMILES Cc1nc(C)cc(c1)c1n[nH]c(c1c1ccc(cc1)c1ccc(c(c1C)C)S(=O)(=O)N)C

InChI 1/C25H26N4O2S/c1-14-12-21(13-15(2)27-14)25-24(18(5)28-29-25)20-8-6-19(7-9-20)22-10-11-23(32(26,30)31)17(4)16(22)3/h6-13H,1-5H3,(H,28,29)(H2,26,30,31)/f/h28H,26H2

InChI_3D 1S/C25H26N4O2S/c1-14-12-21(13-15(2)27-14)25-24(18(5)28-29-25)20-8-6-19(7-9-20)22-10-11-23(32(26,30)31)17(4)16(22)3/h6-13H,1-5H3,(H,28,29)(H2,26,30,31)

AuxInfo 1/1/N:23,24,21,22,25,1,2,3,4,5,6,7,8,18,19,14,15,20,9,10,12,11,16,13,17,29,27,28,26,30,31,32/E:(1,2)(6,7)(8,9)(12,13)(14,15)(30,31)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5s9;d7s8;s10;d11;s14;s6d15;s12s13;s7;d8;d13;s14;s15;s18;s19;s20;d17;d18s19;s20s26;;;;s16s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;s29;/rC:3.6427,.2529,0;4.1817,-1.3962,0;2.6872,-.0593,0;3.2262,-1.7085,0;5.539,.8727,0;6.4945,1.185,0;-.8675,.4975,0;.8675,.4975,0;4.3851,-.4171,0;2.4742,-1.0416,0;5.3356,-.1064,0;;.8107,-1.5853,0;6.078,-.7765,0;7.0335,-.4642,0;7.2465,.5181,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;.5017,-2.5379,0;5.7146,-2.4883,0;7.7758,-1.1342,0;-1.735,2.0001,0;2.3856,2.3732,0;1.0907,-3.346,0;-.8111,-1.5856,0;0,2.0104,0;-.4999,-2.5407,0;9.8605,1.3724,0;8.5993,2.0123,0;9.2206,.1112,0;8.91,1.0618,0;3.7465,.742,0;4.5543,-1.7296,0;2.3161,.2757,0;3.1246,-2.1981,0;5.1664,1.2061,0;6.5961,1.6745,0;-1.3001,.2469,0;1.3001,.2469,0;6.2037,-2.5921,0;5.2255,-2.3845,0;5.6108,-2.9774,0;8.1108,-.7631,0;7.4408,-1.5054,0;8.1469,-1.4693,0;-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;1.4948,-3.0514,0;.6867,-3.6405,0;1.3853,-3.75,0;-.7931,-2.9458,0;9.9636,1.8617,0;10.2326,1.0385,0;

Duplicates CHEMBL5191932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191932.sdf

Formula	C₂₅H₂₆N₄O₂S
MW	446.57
InChIKey	HAXJROUNDJLRHV-AWUDZLTHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
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	4.38
logP	6.7762
PSA	110.11
MR	128.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.05733
PM7_Total_Energy_ev	-4933.44336
PM7_Electronic_Energy_ev	-43693.83783
PM7_Dipole_Debye	6.7525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	446.58
PM7_COSMO_Volue_cubic_ang	533.84
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.67503750283254
OPENEYE_Name	4-[4-[3-(2,6-dimethyl-4-pyridyl)-5-methyl-1~{H}-pyrazol-4-yl]phenyl]-2,3-dimethyl-benzenesulfonamide
SMILES	c1cc(ccc1c2ccc(c(c2C)C)S(=O)(=O)N)c3c(n[nH]c3C)c4cc(nc(c4)C)C
Canonical_SMILES	Cc1nc(C)cc(c1)c1n[nH]c(c1c1ccc(cc1)c1ccc(c(c1C)C)S(=O)(=O)N)C
InChI	1/C25H26N4O2S/c1-14-12-21(13-15(2)27-14)25-24(18(5)28-29-25)20-8-6-19(7-9-20)22-10-11-23(32(26,30)31)17(4)16(22)3/h6-13H,1-5H3,(H,28,29)(H2,26,30,31)/f/h28H,26H2
InChI_3D	1S/C25H26N4O2S/c1-14-12-21(13-15(2)27-14)25-24(18(5)28-29-25)20-8-6-19(7-9-20)22-10-11-23(32(26,30)31)17(4)16(22)3/h6-13H,1-5H3,(H,28,29)(H2,26,30,31)
AuxInfo	1/1/N:23,24,21,22,25,1,2,3,4,5,6,7,8,18,19,14,15,20,9,10,12,11,16,13,17,29,27,28,26,30,31,32/E:(1,2)(6,7)(8,9)(12,13)(14,15)(30,31)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;s5s9;d7s8;s10;d11;s14;s6d15;s12s13;s7;d8;d13;s14;s15;s18;s19;s20;d17;d18s19;s20s26;;;;s16s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s28;s29;s29;/rC:3.6427,.2529,0;4.1817,-1.3962,0;2.6872,-.0593,0;3.2262,-1.7085,0;5.539,.8727,0;6.4945,1.185,0;-.8675,.4975,0;.8675,.4975,0;4.3851,-.4171,0;2.4742,-1.0416,0;5.3356,-.1064,0;;.8107,-1.5853,0;6.078,-.7765,0;7.0335,-.4642,0;7.2465,.5181,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;.5017,-2.5379,0;5.7146,-2.4883,0;7.7758,-1.1342,0;-1.735,2.0001,0;2.3856,2.3732,0;1.0907,-3.346,0;-.8111,-1.5856,0;0,2.0104,0;-.4999,-2.5407,0;9.8605,1.3724,0;8.5993,2.0123,0;9.2206,.1112,0;8.91,1.0618,0;3.7465,.742,0;4.5543,-1.7296,0;2.3161,.2757,0;3.1246,-2.1981,0;5.1664,1.2061,0;6.5961,1.6745,0;-1.3001,.2469,0;1.3001,.2469,0;6.2037,-2.5921,0;5.2255,-2.3845,0;5.6108,-2.9774,0;8.1108,-.7631,0;7.4408,-1.5054,0;8.1469,-1.4693,0;-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;1.4948,-3.0514,0;.6867,-3.6405,0;1.3853,-3.75,0;-.7931,-2.9458,0;9.9636,1.8617,0;10.2326,1.0385,0;
Duplicates	CHEMBL5191932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191932.sdf