CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194234 (2536828)

Formula C₂₃H₂₂N₄O₂S

MW 418.51

InChIKey UXUQSDQVZKMKJJ-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

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 3.9

logP 6.1594

PSA 110.11

MR 118.583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.55102

PM7_Total_Energy_ev -4633.30148

PM7_Electronic_Energy_ev -39623.47618

PM7_Dipole_Debye 7.26559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 416.03

PM7_COSMO_Volue_cubic_ang 493.45

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.7156975037130127

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2c(cc(cc2C)c3c(n[nH]c3C)c4ccncc4)C

Canonical_SMILES Cc1cc(cc(c1c1cccc(c1)S(=O)(=O)N)C)c1c(C)[nH]nc1c1ccncc1

InChI 1/C23H22N4O2S/c1-14-11-19(22-16(3)26-27-23(22)17-7-9-25-10-8-17)12-15(2)21(14)18-5-4-6-20(13-18)30(24,28)29/h4-13H,1-3H3,(H,26,27)(H2,24,28,29)/f/h26H,24H2

InChI_3D 1S/C23H22N4O2S/c1-14-11-19(22-16(3)26-27-23(22)17-7-9-25-10-8-17)12-15(2)21(14)18-5-4-6-20(13-18)30(24,28)29/h4-13H,1-3H3,(H,26,27)(H2,24,28,29)

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,9,10,6,7,8,16,17,20,12,11,13,18,14,15,19,27,24,26,25,28,29,30/E:(1,2)(7,8)(9,10)(11,12)(14,15)(28,29)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;s2d8;s4d5;d6s7;s11;s13;s6d14;d7s14;d3s8;s12s15;d15;s16;s17;s20;s9d10;d19;s20s25;;;;s18s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s27;/rC:-7.1923,1.4302,0;-6.2445,1.1113,0;-7.9444,.7633,0;-.8675,.4975,0;.8675,.4975,0;-2.6818,-.0634,0;-3.2233,-1.7119,0;-6.7932,-.5348,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0411,.1321,0;;-2.4742,-1.0416,0;-4.3801,-.4188,0;-.8107,-1.5853,0;-3.631,.2514,0;-4.1801,-1.4039,0;-7.7487,-.2226,0;0,-1,0;-.5017,-2.5379,0;-3.8344,1.2305,0;-4.9254,-2.0706,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.245,-1.5496,0;-9.1603,-.1379,0;-7.8334,-1.6343,0;-8.4969,-.8861,0;-7.2918,1.9202,0;-5.8704,1.443,0;-8.4182,.9228,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3092,.27,0;-3.1195,-2.201,0;-6.6915,-1.0244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3239,1.1288,0;-3.3448,1.3322,0;-3.9361,1.72,0;-4.592,-2.4433,0;-5.2587,-1.698,0;-5.298,-2.404,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-9.7194,-1.3915,0;-9.1448,-2.0394,0;

Duplicates CHEMBL5194234

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194234.sdf

Formula	C₂₃H₂₂N₄O₂S
MW	418.51
InChIKey	UXUQSDQVZKMKJJ-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
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	3.9
logP	6.1594
PSA	110.11
MR	118.583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.55102
PM7_Total_Energy_ev	-4633.30148
PM7_Electronic_Energy_ev	-39623.47618
PM7_Dipole_Debye	7.26559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	416.03
PM7_COSMO_Volue_cubic_ang	493.45
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.7156975037130127
OPENEYE_Name	3-[2,6-dimethyl-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2c(cc(cc2C)c3c(n[nH]c3C)c4ccncc4)C
Canonical_SMILES	Cc1cc(cc(c1c1cccc(c1)S(=O)(=O)N)C)c1c(C)[nH]nc1c1ccncc1
InChI	1/C23H22N4O2S/c1-14-11-19(22-16(3)26-27-23(22)17-7-9-25-10-8-17)12-15(2)21(14)18-5-4-6-20(13-18)30(24,28)29/h4-13H,1-3H3,(H,26,27)(H2,24,28,29)/f/h26H,24H2
InChI_3D	1S/C23H22N4O2S/c1-14-11-19(22-16(3)26-27-23(22)17-7-9-25-10-8-17)12-15(2)21(14)18-5-4-6-20(13-18)30(24,28)29/h4-13H,1-3H3,(H,26,27)(H2,24,28,29)
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,9,10,6,7,8,16,17,20,12,11,13,18,14,15,19,27,24,26,25,28,29,30/E:(1,2)(7,8)(9,10)(11,12)(14,15)(28,29)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;d4;s5;s2d8;s4d5;d6s7;s11;s13;s6d14;d7s14;d3s8;s12s15;d15;s16;s17;s20;s9d10;d19;s20s25;;;;s18s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s27;/rC:-7.1923,1.4302,0;-6.2445,1.1113,0;-7.9444,.7633,0;-.8675,.4975,0;.8675,.4975,0;-2.6818,-.0634,0;-3.2233,-1.7119,0;-6.7932,-.5348,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0411,.1321,0;;-2.4742,-1.0416,0;-4.3801,-.4188,0;-.8107,-1.5853,0;-3.631,.2514,0;-4.1801,-1.4039,0;-7.7487,-.2226,0;0,-1,0;-.5017,-2.5379,0;-3.8344,1.2305,0;-4.9254,-2.0706,0;-1.0907,-3.346,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.245,-1.5496,0;-9.1603,-.1379,0;-7.8334,-1.6343,0;-8.4969,-.8861,0;-7.2918,1.9202,0;-5.8704,1.443,0;-8.4182,.9228,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3092,.27,0;-3.1195,-2.201,0;-6.6915,-1.0244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3239,1.1288,0;-3.3448,1.3322,0;-3.9361,1.72,0;-4.592,-2.4433,0;-5.2587,-1.698,0;-5.298,-2.404,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-9.7194,-1.3915,0;-9.1448,-2.0394,0;
Duplicates	CHEMBL5194234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194234.sdf