CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195211 (2537896)

Formula C₂₃H₂₂N₄O₂S

MW 418.51

InChIKey LYJZLHNLQROYAG-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 5

Unbranched_Chain 2

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 3.97

logP 6.105

PSA 110.11

MR 118.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.17492

PM7_Total_Energy_ev -4633.12584

PM7_Electronic_Energy_ev -38936.66935

PM7_Dipole_Debye 6.0245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 418.88

PM7_COSMO_Volue_cubic_ang 492.4

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 2.7519134963768117

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

SMILES c1cc(c(cc1c2c(n[nH]c2C)c3ccncc3)CC)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES CCc1cc(ccc1c1ccc(cc1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1

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

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

AuxInfo 1/1/N:22,21,23,3,4,1,5,6,2,7,8,10,11,9,20,17,12,15,13,18,14,16,19,27,24,26,25,28,29,30/E:(4,5)(7,8)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;s3d4;s1d9;s2s12;s7d8;s13;s9d14;s5d6;s15s16;d16;s20;;s17s22;s10d11;d19;s20s25;;;;s18s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s27;/rC:-2.6818,-.0634,0;-3.631,.2514,0;-6.2402,1.1121,0;-6.7865,-.5346,0;-7.1943,1.4286,0;-7.7405,-.2182,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-.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;-4.1801,-1.4039,0;-7.9493,.7651,0;0,-1,0;-.5017,-2.5379,0;-1.0907,-3.346,0;-5.6706,-2.7374,0;-4.9254,-2.0706,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.8476,1.3947,0;-8.5836,2.0291,0;-9.2133,.1308,0;-8.8985,1.0799,0;-2.3092,.27,0;-3.7327,.7409,0;-5.8661,1.4439,0;-6.6848,-1.0242,0;-7.2938,1.9186,0;-8.1132,-.5515,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-6.004,-2.3648,0;-5.3372,-3.11,0;-6.0433,-3.0708,0;-5.2587,-1.698,0;-4.592,-2.4433,0;.7931,-2.9458,0;-10.2212,1.0625,0;-9.9486,1.8844,0;

Duplicates CHEMBL5195211

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195211.sdf

Formula	C₂₃H₂₂N₄O₂S
MW	418.51
InChIKey	LYJZLHNLQROYAG-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	5
Unbranched_Chain	2
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	3.97
logP	6.105
PSA	110.11
MR	118.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.17492
PM7_Total_Energy_ev	-4633.12584
PM7_Electronic_Energy_ev	-38936.66935
PM7_Dipole_Debye	6.0245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	418.88
PM7_COSMO_Volue_cubic_ang	492.4
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	2.7519134963768117
OPENEYE_Name	4-[2-ethyl-4-[5-methyl-3-(4-pyridyl)-1~{H}-pyrazol-4-yl]phenyl]benzenesulfonamide
SMILES	c1cc(c(cc1c2c(n[nH]c2C)c3ccncc3)CC)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	CCc1cc(ccc1c1ccc(cc1)S(=O)(=O)N)c1c(C)[nH]nc1c1ccncc1
InChI	1/C23H22N4O2S/c1-3-16-14-19(22-15(2)26-27-23(22)18-10-12-25-13-11-18)6-9-21(16)17-4-7-20(8-5-17)30(24,28)29/h4-14H,3H2,1-2H3,(H,26,27)(H2,24,28,29)/f/h26H,24H2
InChI_3D	1S/C23H22N4O2S/c1-3-16-14-19(22-15(2)26-27-23(22)18-10-12-25-13-11-18)6-9-21(16)17-4-7-20(8-5-17)30(24,28)29/h4-14H,3H2,1-2H3,(H,26,27)(H2,24,28,29)
AuxInfo	1/1/N:22,21,23,3,4,1,5,6,2,7,8,10,11,9,20,17,12,15,13,18,14,16,19,27,24,26,25,28,29,30/E:(4,5)(7,8)(10,11)(12,13)(28,29)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s8;s3d4;s1d9;s2s12;s7d8;s13;s9d14;s5d6;s15s16;d16;s20;;s17s22;s10d11;d19;s20s25;;;;s18s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s27;/rC:-2.6818,-.0634,0;-3.631,.2514,0;-6.2402,1.1121,0;-6.7865,-.5346,0;-7.1943,1.4286,0;-7.7405,-.2182,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-.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;-4.1801,-1.4039,0;-7.9493,.7651,0;0,-1,0;-.5017,-2.5379,0;-1.0907,-3.346,0;-5.6706,-2.7374,0;-4.9254,-2.0706,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-9.8476,1.3947,0;-8.5836,2.0291,0;-9.2133,.1308,0;-8.8985,1.0799,0;-2.3092,.27,0;-3.7327,.7409,0;-5.8661,1.4439,0;-6.6848,-1.0242,0;-7.2938,1.9186,0;-8.1132,-.5515,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-6.004,-2.3648,0;-5.3372,-3.11,0;-6.0433,-3.0708,0;-5.2587,-1.698,0;-4.592,-2.4433,0;.7931,-2.9458,0;-10.2212,1.0625,0;-9.9486,1.8844,0;
Duplicates	CHEMBL5195211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195211.sdf