CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198203 (2541124)

Formula C₂₄H₂₄N₄O₂S

MW 432.54

InChIKey PFMLEOTUGGRUNG-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

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 4.39

logP 6.666

PSA 110.11

MR 123.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.32331

PM7_Total_Energy_ev -4783.04427

PM7_Electronic_Energy_ev -42412.00329

PM7_Dipole_Debye 7.36385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 422.17

PM7_COSMO_Volue_cubic_ang 519.8

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.7285889898297335

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2C(C)C)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES CC(c1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1)C

InChI 1/C24H24N4O2S/c1-15(2)22-14-19(23-16(3)27-28-24(23)17-9-11-26-12-10-17)7-8-21(22)18-5-4-6-20(13-18)31(25,29)30/h4-15H,1-3H3,(H,27,28)(H2,25,29,30)/f/h27H,25H2

InChI_3D 1S/C24H24N4O2S/c1-15(2)22-14-19(23-16(3)27-28-24(23)17-9-11-26-12-10-17)7-8-21(22)18-5-4-6-20(13-18)31(25,29)30/h4-15H,1-3H3,(H,27,28)(H2,25,29,30)

AuxInfo 1/1/N:22,23,21,1,2,5,3,4,6,7,10,11,9,8,24,20,15,13,12,18,14,17,16,19,28,25,27,26,29,30,31/E:(1,2)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;s15s16;d16;s20;;;s17s22s23;s10d11;d19;s20s26;;;;s18s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;s28;/rC:-7.1923,1.4302,0;-6.2445,1.1113,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.9444,.7633,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-6.7932,-.5348,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-6.0411,.1321,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-4.1801,-1.4039,0;-7.7487,-.2226,0;0,-1,0;-.5017,-2.5379,0;-1.0907,-3.346,0;-4.8175,-3.316,0;-6.2296,-3.2375,0;-5.4843,-2.5707,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.245,-1.5496,0;-7.8334,-1.6343,0;-9.1603,-.1379,0;-8.4968,-.8861,0;-7.2918,1.9202,0;-5.8704,1.443,0;-2.3092,.27,0;-3.7327,.7409,0;-8.4182,.9228,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-6.6915,-1.0244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-5.1902,-3.6494,0;-4.4449,-2.9826,0;-4.4842,-3.6886,0;-6.563,-2.8649,0;-5.8962,-3.6101,0;-6.6022,-3.5709,0;-5.8177,-2.1981,0;.7931,-2.9458,0;-9.1448,-2.0394,0;-9.7194,-1.3915,0;

Duplicates CHEMBL5198203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198203.sdf

Formula	C₂₄H₂₄N₄O₂S
MW	432.54
InChIKey	PFMLEOTUGGRUNG-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
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	4.39
logP	6.666
PSA	110.11
MR	123.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.32331
PM7_Total_Energy_ev	-4783.04427
PM7_Electronic_Energy_ev	-42412.00329
PM7_Dipole_Debye	7.36385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	422.17
PM7_COSMO_Volue_cubic_ang	519.8
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.7285889898297335
OPENEYE_Name	3-[2-isopropyl-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2C(C)C)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	CC(c1cc(ccc1c1cccc(c1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1)C
InChI	1/C24H24N4O2S/c1-15(2)22-14-19(23-16(3)27-28-24(23)17-9-11-26-12-10-17)7-8-21(22)18-5-4-6-20(13-18)31(25,29)30/h4-15H,1-3H3,(H,27,28)(H2,25,29,30)/f/h27H,25H2
InChI_3D	1S/C24H24N4O2S/c1-15(2)22-14-19(23-16(3)27-28-24(23)17-9-11-26-12-10-17)7-8-21(22)18-5-4-6-20(13-18)31(25,29)30/h4-15H,1-3H3,(H,27,28)(H2,25,29,30)
AuxInfo	1/1/N:22,23,21,1,2,5,3,4,6,7,10,11,9,8,24,20,15,13,12,18,14,17,16,19,28,25,27,26,29,30,31/E:(1,2)(9,10)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;s15s16;d16;s20;;;s17s22s23;s10d11;d19;s20s26;;;;s18s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s27;s28;s28;/rC:-7.1923,1.4302,0;-6.2445,1.1113,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.9444,.7633,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-6.7932,-.5348,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-6.0411,.1321,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-4.1801,-1.4039,0;-7.7487,-.2226,0;0,-1,0;-.5017,-2.5379,0;-1.0907,-3.346,0;-4.8175,-3.316,0;-6.2296,-3.2375,0;-5.4843,-2.5707,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.245,-1.5496,0;-7.8334,-1.6343,0;-9.1603,-.1379,0;-8.4968,-.8861,0;-7.2918,1.9202,0;-5.8704,1.443,0;-2.3092,.27,0;-3.7327,.7409,0;-8.4182,.9228,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-6.6915,-1.0244,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-5.1902,-3.6494,0;-4.4449,-2.9826,0;-4.4842,-3.6886,0;-6.563,-2.8649,0;-5.8962,-3.6101,0;-6.6022,-3.5709,0;-5.8177,-2.1981,0;.7931,-2.9458,0;-9.1448,-2.0394,0;-9.7194,-1.3915,0;
Duplicates	CHEMBL5198203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198203.sdf