CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196289 (2539054)

Formula C₂₁H₁₈N₄O₂S

MW 390.46

InChIKey DEGARPIDHOFUNT-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

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 3.31

logP 5.5426

PSA 110.11

MR 108.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.21583

PM7_Total_Energy_ev -4333.06153

PM7_Electronic_Energy_ev -34198.57537

PM7_Dipole_Debye 8.58781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 391.52

PM7_COSMO_Volue_cubic_ang 446.03

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.8735975177304964

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

SMILES c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3c(n[nH]c3C)c4ccncc4

Canonical_SMILES Cc1[nH]nc(c1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N)c1ccncc1

InChI 1/C21H18N4O2S/c1-14-20(21(25-24-14)17-9-11-23-12-10-17)16-7-5-15(6-8-16)18-3-2-4-19(13-18)28(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h24H,22H2

InChI_3D 1S/C21H18N4O2S/c1-14-20(21(25-24-14)17-9-11-23-12-10-17)16-7-5-15(6-8-16)18-3-2-4-19(13-18)28(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)

AuxInfo 1/1/N:21,1,2,7,3,4,5,6,8,9,11,12,10,20,13,14,16,15,18,17,19,25,22,24,23,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s9;s3d4;s5d6;s2d10s13;s8d9;s14;d7s10;s16s17;d17;s20;s11d12;d19;s20s23;;;;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;.8675,.4975,0;-5.5443,.8768,0;-.8675,1.5027,0;.8675,1.5027,0;-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;-.5017,-2.5379,0;-1.0907,-3.346,0;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;-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;1.3001,.2469,0;-5.1717,1.2102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;

Duplicates CHEMBL5196289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196289.sdf

Formula	C₂₁H₁₈N₄O₂S
MW	390.46
InChIKey	DEGARPIDHOFUNT-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
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	3.31
logP	5.5426
PSA	110.11
MR	108.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.21583
PM7_Total_Energy_ev	-4333.06153
PM7_Electronic_Energy_ev	-34198.57537
PM7_Dipole_Debye	8.58781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	391.52
PM7_COSMO_Volue_cubic_ang	446.03
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.8735975177304964
OPENEYE_Name	3-[4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)c2ccc(cc2)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	Cc1[nH]nc(c1c1ccc(cc1)c1cccc(c1)S(=O)(=O)N)c1ccncc1
InChI	1/C21H18N4O2S/c1-14-20(21(25-24-14)17-9-11-23-12-10-17)16-7-5-15(6-8-16)18-3-2-4-19(13-18)28(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)/f/h24H,22H2
InChI_3D	1S/C21H18N4O2S/c1-14-20(21(25-24-14)17-9-11-23-12-10-17)16-7-5-15(6-8-16)18-3-2-4-19(13-18)28(22,26)27/h2-13H,1H3,(H,24,25)(H2,22,26,27)
AuxInfo	1/1/N:21,1,2,7,3,4,5,6,8,9,11,12,10,20,13,14,16,15,18,17,19,25,22,24,23,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s9;s3d4;s5d6;s2d10s13;s8d9;s14;d7s10;s16s17;d17;s20;s11d12;d19;s20s23;;;;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;.8675,.4975,0;-5.5443,.8768,0;-.8675,1.5027,0;.8675,1.5027,0;-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;-.5017,-2.5379,0;-1.0907,-3.346,0;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;-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;1.3001,.2469,0;-5.1717,1.2102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;.7931,-2.9458,0;-7.3891,3.3044,0;-6.542,3.4842,0;
Duplicates	CHEMBL5196289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196289.sdf