CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197414_t1 (2540281)

Formula C₁₂H₁₀N₄O₂S

MW 274.3

InChIKey PGESCNDGFVOKMS-JLOFHYGUNA-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 16.29689

PM7_Total_Energy_ev -3119.93253

PM7_Electronic_Energy_ev -19439.38097

PM7_Dipole_Debye 5.55192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 273.67

PM7_COSMO_Volue_cubic_ang 290.37

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -5.395

PM7_Electronigativity_ev 5.395

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 3.5977781211372064

OPENEYE_Name 2-(2-pyridyl)-3~{H}-benzimidazole-5-sulfonamide

SMILES c1ccnc(c1)c2[nH]c3cc(ccc3n2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)[nH]c(n2)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/h16H,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;s8s12;s9d12;;;;s10s16d17d18;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;/rC:5.7858,1.3744,0;6.2909,.5113,0;.868,-.4979,0;;4.7858,1.3743,0;.868,1.5137,0;5.791,-.3607,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.7859,-.3697,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.735,2.0008,0;-.37,2.3708,0;-1.365,.6358,0;-.8675,1.5033,0;6.0345,1.8082,0;6.7909,.5136,0;.8677,-.9979,0;-.4327,-.2506,0;4.5351,1.8069,0;.868,2.0137,0;6.0435,-.7922,0;2.8483,1.7923,0;-1.7364,2.5008,0;-2.1672,1.7495,0;

Duplicates CHEMBL5197414_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t1.sdf

Formula	C₁₂H₁₀N₄O₂S
MW	274.3
InChIKey	PGESCNDGFVOKMS-JLOFHYGUNA-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	16.29689
PM7_Total_Energy_ev	-3119.93253
PM7_Electronic_Energy_ev	-19439.38097
PM7_Dipole_Debye	5.55192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	273.67
PM7_COSMO_Volue_cubic_ang	290.37
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-5.395
PM7_Electronigativity_ev	5.395
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	3.5977781211372064
OPENEYE_Name	2-(2-pyridyl)-3~{H}-benzimidazole-5-sulfonamide
SMILES	c1ccnc(c1)c2[nH]c3cc(ccc3n2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)[nH]c(n2)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/h16H,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;s8s12;s9d12;;;;s10s16d17d18;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;/rC:5.7858,1.3744,0;6.2909,.5113,0;.868,-.4979,0;;4.7858,1.3743,0;.868,1.5137,0;5.791,-.3607,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;4.2858,.5023,0;3.2858,.5022,0;4.7859,-.3697,0;2.6938,1.3168,0;2.6938,-.3126,0;-1.735,2.0008,0;-.37,2.3708,0;-1.365,.6358,0;-.8675,1.5033,0;6.0345,1.8082,0;6.7909,.5136,0;.8677,-.9979,0;-.4327,-.2506,0;4.5351,1.8069,0;.868,2.0137,0;6.0435,-.7922,0;2.8483,1.7923,0;-1.7364,2.5008,0;-2.1672,1.7495,0;
Duplicates	CHEMBL5197414_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197414_t1.sdf