CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198788 (2541720)

Formula C₂₃H₂₁N₃O₂S

MW 403.5

InChIKey QGNLRYKODDKSIL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.9068

PSA 84.09

MR 115.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.31381

PM7_Total_Energy_ev -4433.33454

PM7_Electronic_Energy_ev -36779.1579

PM7_Dipole_Debye 7.70967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 407.02

PM7_COSMO_Volue_cubic_ang 475.37

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.7613180987202925

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

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

Canonical_SMILES Cc1cc(ccc1c1cccc(c1)S(=O)(=O)C)c1c(C)[nH]nc1c1ccncc1

InChI 1/C23H21N3O2S/c1-15-13-19(22-16(2)25-26-23(22)17-9-11-24-12-10-17)7-8-21(15)18-5-4-6-20(14-18)29(3,27)28/h4-14H,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H21N3O2S/c1-15-13-19(22-16(2)25-26-23(22)17-9-11-24-12-10-17)7-8-21(15)18-5-4-6-20(14-18)29(3,27)28/h4-14H,1-3H3,(H,25,26)

AuxInfo 1/1/N:21,22,23,1,2,5,3,4,6,7,10,11,8,9,17,20,15,13,12,18,14,16,19,24,26,25,27,28,29/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;s15s16;d16;s17;s20;;s10d11;d19;s20s25;;;s18s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-6.4804,1.1941,0;-5.5326,.8751,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.2325,.5272,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-6.0814,-.7709,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-5.3293,-.104,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-4.1801,-1.4039,0;-7.0368,-.4587,0;0,-1,0;-.5017,-2.5379,0;-4.9254,-2.0706,0;-1.0907,-3.346,0;-8.5332,-1.7857,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-7.1215,-1.8704,0;-8.4485,-.374,0;-7.785,-1.1222,0;-6.58,1.6841,0;-5.1585,1.2069,0;-2.3092,.27,0;-3.7327,.7409,0;-7.7064,.6867,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-5.9797,-1.2605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2587,-1.698,0;-4.592,-2.4433,0;-5.298,-2.404,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-8.2014,-2.1598,0;-8.8649,-1.4116,0;-8.9073,-2.1174,0;.7931,-2.9458,0;

Duplicates CHEMBL5198788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198788.sdf

Formula	C₂₃H₂₁N₃O₂S
MW	403.5
InChIKey	QGNLRYKODDKSIL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.9068
PSA	84.09
MR	115.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.31381
PM7_Total_Energy_ev	-4433.33454
PM7_Electronic_Energy_ev	-36779.1579
PM7_Dipole_Debye	7.70967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	407.02
PM7_COSMO_Volue_cubic_ang	475.37
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.7613180987202925
OPENEYE_Name	4-[5-methyl-4-[3-methyl-4-(3-methylsulfonylphenyl)phenyl]-1~{H}-pyrazol-3-yl]pyridine
SMILES	c1cc(cc(c1)S(=O)(=O)C)c2ccc(cc2C)c3c(n[nH]c3C)c4ccncc4
Canonical_SMILES	Cc1cc(ccc1c1cccc(c1)S(=O)(=O)C)c1c(C)[nH]nc1c1ccncc1
InChI	1/C23H21N3O2S/c1-15-13-19(22-16(2)25-26-23(22)17-9-11-24-12-10-17)7-8-21(15)18-5-4-6-20(14-18)29(3,27)28/h4-14H,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H21N3O2S/c1-15-13-19(22-16(2)25-26-23(22)17-9-11-24-12-10-17)7-8-21(15)18-5-4-6-20(14-18)29(3,27)28/h4-14H,1-3H3,(H,25,26)
AuxInfo	1/1/N:21,22,23,1,2,5,3,4,6,7,10,11,8,9,17,20,15,13,12,18,14,16,19,24,26,25,27,28,29/E:(9,10)(11,12)(27,28)/F:m/E:m/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;s3d8;s2d9;s4s13;s6d7;s12;s8d14;d5s9;s15s16;d16;s17;s20;;s10d11;d19;s20s25;;;s18s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-6.4804,1.1941,0;-5.5326,.8751,0;-2.6818,-.0634,0;-3.631,.2514,0;-7.2325,.5272,0;-.8675,.4975,0;.8675,.4975,0;-3.2233,-1.7119,0;-6.0814,-.7709,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0416,0;-5.3293,-.104,0;-4.3801,-.4188,0;;-.8107,-1.5853,0;-4.1801,-1.4039,0;-7.0368,-.4587,0;0,-1,0;-.5017,-2.5379,0;-4.9254,-2.0706,0;-1.0907,-3.346,0;-8.5332,-1.7857,0;0,2.0104,0;.8111,-1.5856,0;.4999,-2.5407,0;-7.1215,-1.8704,0;-8.4485,-.374,0;-7.785,-1.1222,0;-6.58,1.6841,0;-5.1585,1.2069,0;-2.3092,.27,0;-3.7327,.7409,0;-7.7064,.6867,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1195,-2.201,0;-5.9797,-1.2605,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2587,-1.698,0;-4.592,-2.4433,0;-5.298,-2.404,0;-.6867,-3.6405,0;-1.4948,-3.0514,0;-1.3853,-3.75,0;-8.2014,-2.1598,0;-8.8649,-1.4116,0;-8.9073,-2.1174,0;.7931,-2.9458,0;
Duplicates	CHEMBL5198788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198788.sdf