CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197414_t0 (2540280)

Formula C₁₂H₁₀N₄O₂S

MW 274.3

InChIKey PGESCNDGFVOKMS-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

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 1.18

logP 3.0534

PSA 110.11

MR 70.3191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.55113

PM7_Total_Energy_ev -3119.96471

PM7_Electronic_Energy_ev -19446.74345

PM7_Dipole_Debye 6.25504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 273.42

PM7_COSMO_Volue_cubic_ang 290.68

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.5169165847363892

OPENEYE_Name 2-(2-pyridyl)-1~{H}-benzimidazole-5-sulfonamide

SMILES c1ccnc(c1)c2nc3cc(ccc3[nH]2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccn1

InChI 1/C12H10N4O2S/c13-19(17,18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H2,13,17,18)/f/h15H,13H2

InChI_3D 1S/C12H10N4O2S/c13-19(17,18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H2,13,17,18)

AuxInfo 1/1/N:1,2,5,4,3,7,6,10,9,11,8,12,16,13,15,14,17,18,19/E:(17,18)/F:m/E:m/CRV:19.6/rA:29nCCCCCCCCCCCCNNNNOOSHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s11;d7s11;s8d12;s9s12;;;;s10s16d17d18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;/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;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;2.8483,.7865,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;

Duplicates CHEMBL5197414_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t0.sdf

Formula	C₁₂H₁₀N₄O₂S
MW	274.3
InChIKey	PGESCNDGFVOKMS-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
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	1.18
logP	3.0534
PSA	110.11
MR	70.3191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.55113
PM7_Total_Energy_ev	-3119.96471
PM7_Electronic_Energy_ev	-19446.74345
PM7_Dipole_Debye	6.25504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	273.42
PM7_COSMO_Volue_cubic_ang	290.68
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.5169165847363892
OPENEYE_Name	2-(2-pyridyl)-1~{H}-benzimidazole-5-sulfonamide
SMILES	c1ccnc(c1)c2nc3cc(ccc3[nH]2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccn1
InChI	1/C12H10N4O2S/c13-19(17,18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H2,13,17,18)/f/h15H,13H2
InChI_3D	1S/C12H10N4O2S/c13-19(17,18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H2,13,17,18)
AuxInfo	1/1/N:1,2,5,4,3,7,6,10,9,11,8,12,16,13,15,14,17,18,19/E:(17,18)/F:m/E:m/CRV:19.6/rA:29nCCCCCCCCCCCCNNNNOOSHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s11;d7s11;s8d12;s9s12;;;;s10s16d17d18;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;/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;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;2.8483,.7865,0;-2.164,-1.7588,0;-1.7299,-2.5082,0;
Duplicates	CHEMBL5197414_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t0.sdf