CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195955 (2538704)

Formula C₁₃H₁₂N₄O₂S

MW 288.32

InChIKey ZUDQFMZIMOTRLS-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 3.0638

PSA 99.25

MR 75.2204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.85886

PM7_Total_Energy_ev -3269.70599

PM7_Electronic_Energy_ev -21544.87083

PM7_Dipole_Debye 6.34689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 286.97

PM7_COSMO_Volue_cubic_ang 312.17

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.3491981202077663

OPENEYE_Name 1-methyl-2-(2-pyridyl)benzimidazole-5-sulfonamide

SMILES c1ccnc(c1)c2nc3cc(ccc3n2C)S(=O)(=O)N

Canonical_SMILES Cn1c(nc2c1ccc(c2)S(=O)(=O)N)c1ccccn1

InChI 1/C13H12N4O2S/c1-17-12-6-5-9(20(14,18)19)8-11(12)16-13(17)10-4-2-3-7-15-10/h2-8H,1H3,(H2,14,18,19)/f/h14H2

InChI_3D 1S/C13H12N4O2S/c1-17-12-6-5-9(20(14,18)19)8-11(12)16-13(17)10-4-2-3-7-15-10/h2-8H,1H3,(H2,14,18,19)

AuxInfo 1/1/N:13,1,2,5,4,3,7,6,10,11,8,9,12,17,14,15,16,18,19,20/E:(18,19)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s11;;d7s11;s8d12;s9s12s13;;;;s10s17d18d19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s17;s17;/rC:5.7858,.3686,0;6.2909,-.4945,0;.868,.5079,0;;4.7858,.3685,0;.868,-1.5037,0;5.791,-1.3665,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;4.7859,-1.3755,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-1.3665,-.6417,0;-.3641,-2.3723,0;-.8653,-1.507,0;6.0345,.8024,0;6.7909,-.4922,0;.868,1.0079,0;-.4337,.2487,0;4.5351,.8011,0;.8677,-2.0037,0;6.0435,-1.798,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;

Duplicates CHEMBL5195955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195955.sdf

Formula	C₁₃H₁₂N₄O₂S
MW	288.32
InChIKey	ZUDQFMZIMOTRLS-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	3.0638
PSA	99.25
MR	75.2204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.85886
PM7_Total_Energy_ev	-3269.70599
PM7_Electronic_Energy_ev	-21544.87083
PM7_Dipole_Debye	6.34689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	286.97
PM7_COSMO_Volue_cubic_ang	312.17
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.3491981202077663
OPENEYE_Name	1-methyl-2-(2-pyridyl)benzimidazole-5-sulfonamide
SMILES	c1ccnc(c1)c2nc3cc(ccc3n2C)S(=O)(=O)N
Canonical_SMILES	Cn1c(nc2c1ccc(c2)S(=O)(=O)N)c1ccccn1
InChI	1/C13H12N4O2S/c1-17-12-6-5-9(20(14,18)19)8-11(12)16-13(17)10-4-2-3-7-15-10/h2-8H,1H3,(H2,14,18,19)/f/h14H2
InChI_3D	1S/C13H12N4O2S/c1-17-12-6-5-9(20(14,18)19)8-11(12)16-13(17)10-4-2-3-7-15-10/h2-8H,1H3,(H2,14,18,19)
AuxInfo	1/1/N:13,1,2,5,4,3,7,6,10,11,8,9,12,17,14,15,16,18,19,20/E:(18,19)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s11;;d7s11;s8d12;s9s12s13;;;;s10s17d18d19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s17;s17;/rC:5.7858,.3686,0;6.2909,-.4945,0;.868,.5079,0;;4.7858,.3685,0;.868,-1.5037,0;5.791,-1.3665,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;4.7859,-1.3755,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7306,-2.0082,0;-1.3665,-.6417,0;-.3641,-2.3723,0;-.8653,-1.507,0;6.0345,.8024,0;6.7909,-.4922,0;.868,1.0079,0;-.4337,.2487,0;4.5351,.8011,0;.8677,-2.0037,0;6.0435,-1.798,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;
Duplicates	CHEMBL5195955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195955.sdf