CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190480_t0 (2532711)

Formula C₂₁H₁₈N₄O₃S

MW 406.46

InChIKey LUQYHRCIONRYIW-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 5.2428

PSA 119.34

MR 110.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.69847

PM7_Total_Energy_ev -4627.89681

PM7_Electronic_Energy_ev -36677.34124

PM7_Dipole_Debye 6.34261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 455.69

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.843654898293196

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3c[nH]nc3c4ccnc(c4)OC

Canonical_SMILES COc1nccc(c1)c1n[nH]cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N

InChI 1/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h24H,22H2

InChI_3D 1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)

AuxInfo 1/1/N:21,1,2,7,3,4,5,6,8,11,9,10,12,13,14,15,16,18,17,20,19,25,22,24,23,26,27,28,29/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;;s3d4;s5d6;s2d9s13;s8d10;d12s14;d7s9;s16s17;s10;;s11d20;d19;s12s23;;;;s20s21;s18s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;s25;s25;/rC:-7.0328,-.4667,0;-6.0809,-.7732,0;-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-7.2415,.5166,0;-.8675,.4975,0;-5.5443,.8768,0;.8675,.4975,0;-.8675,1.5027,0;-.5017,-2.5379,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-6.4983,1.1934,0;0,-1,0;.8675,1.5027,0;2.3886,3.3732,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-6.9136,3.1498,0;-7.6842,1.9639,0;-5.7278,2.3792,0;2.3856,2.3732,0;-6.706,2.1716,0;-7.404,-.8017,0;-5.9771,-1.2623,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-7.7175,.6698,0;-1.3001,.2469,0;-5.1717,1.2102,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7962,-2.9419,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;

Duplicates CHEMBL5190480_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t0.sdf

Formula	C₂₁H₁₈N₄O₃S
MW	406.46
InChIKey	LUQYHRCIONRYIW-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	5.2428
PSA	119.34
MR	110.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.69847
PM7_Total_Energy_ev	-4627.89681
PM7_Electronic_Energy_ev	-36677.34124
PM7_Dipole_Debye	6.34261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	455.69
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.843654898293196
OPENEYE_Name	3-[4-[3-(2-methoxy-4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3c[nH]nc3c4ccnc(c4)OC
Canonical_SMILES	COc1nccc(c1)c1n[nH]cc1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N
InChI	1/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h24H,22H2
InChI_3D	1S/C21H18N4O3S/c1-28-20-12-17(9-10-23-20)21-19(13-24-25-21)15-7-5-14(6-8-15)16-3-2-4-18(11-16)29(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)
AuxInfo	1/1/N:21,1,2,7,3,4,5,6,8,11,9,10,12,13,14,15,16,18,17,20,19,25,22,24,23,26,27,28,29/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;;s3d4;s5d6;s2d9s13;s8d10;d12s14;d7s9;s16s17;s10;;s11d20;d19;s12s23;;;;s20s21;s18s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s24;s25;s25;/rC:-7.0328,-.4667,0;-6.0809,-.7732,0;-3.6427,.2529,0;-4.1817,-1.3962,0;-2.6872,-.0593,0;-3.2262,-1.7085,0;-7.2415,.5166,0;-.8675,.4975,0;-5.5443,.8768,0;.8675,.4975,0;-.8675,1.5027,0;-.5017,-2.5379,0;-4.3851,-.4171,0;-2.4742,-1.0416,0;-5.3356,-.1064,0;;-.8107,-1.5853,0;-6.4983,1.1934,0;0,-1,0;.8675,1.5027,0;2.3886,3.3732,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-6.9136,3.1498,0;-7.6842,1.9639,0;-5.7278,2.3792,0;2.3856,2.3732,0;-6.706,2.1716,0;-7.404,-.8017,0;-5.9771,-1.2623,0;-3.7465,.742,0;-4.5543,-1.7296,0;-2.3161,.2757,0;-3.1246,-2.1981,0;-7.7175,.6698,0;-1.3001,.2469,0;-5.1717,1.2102,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7962,-2.9419,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;
Duplicates	CHEMBL5190480_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190480_t0.sdf