CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185637 (2527437)

Formula C₁₄H₁₃N₃O₂S

MW 287.34

InChIKey UZBPCVPOPGJNCI-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.6688

PSA 86.36

MR 77.4254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.09188

PM7_Total_Energy_ev -3219.88542

PM7_Electronic_Energy_ev -21326.05539

PM7_Dipole_Debye 6.57869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 292.7

PM7_COSMO_Volue_cubic_ang 319.2

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 3.170116670802829

OPENEYE_Name 4-(1-methylbenzimidazol-2-yl)benzenesulfonamide

SMILES c1ccc2c(c1)nc(n2C)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES Cn1c(nc2c1cccc2)c1ccc(cc1)S(=O)(=O)N

InChI 1/C14H13N3O2S/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(9-7-10)20(15,18)19/h2-9H,1H3,(H2,15,18,19)/f/h15H2

InChI_3D 1S/C14H13N3O2S/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(9-7-10)20(15,18)19/h2-9H,1H3,(H2,15,18,19)

AuxInfo 1/1/N:14,1,2,5,6,3,4,7,8,9,12,10,11,13,17,15,16,18,19,20/E:(6,7)(8,9)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s10d13;s11s13s14;;;;s12s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s17;s17;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;8.2962,.5025,0;7.2961,1.5024,0;7.2963,-.4976,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;8.5462,.9355,0;8.5462,.0695,0;

Duplicates CHEMBL5185637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185637.sdf

Formula	C₁₄H₁₃N₃O₂S
MW	287.34
InChIKey	UZBPCVPOPGJNCI-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.6688
PSA	86.36
MR	77.4254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.09188
PM7_Total_Energy_ev	-3219.88542
PM7_Electronic_Energy_ev	-21326.05539
PM7_Dipole_Debye	6.57869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	292.7
PM7_COSMO_Volue_cubic_ang	319.2
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	3.170116670802829
OPENEYE_Name	4-(1-methylbenzimidazol-2-yl)benzenesulfonamide
SMILES	c1ccc2c(c1)nc(n2C)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	Cn1c(nc2c1cccc2)c1ccc(cc1)S(=O)(=O)N
InChI	1/C14H13N3O2S/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(9-7-10)20(15,18)19/h2-9H,1H3,(H2,15,18,19)/f/h15H2
InChI_3D	1S/C14H13N3O2S/c1-17-13-5-3-2-4-12(13)16-14(17)10-6-8-11(9-7-10)20(15,18)19/h2-9H,1H3,(H2,15,18,19)
AuxInfo	1/1/N:14,1,2,5,6,3,4,7,8,9,12,10,11,13,17,15,16,18,19,20/E:(6,7)(8,9)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s10d13;s11s13s14;;;;s12s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s17;s17;/rC:;0,1.0058,0;4.7832,1.3698,0;4.7833,-.3652,0;.868,-.4979,0;.868,1.5137,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;6.2962,.5024,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;8.2962,.5025,0;7.2961,1.5024,0;7.2963,-.4976,0;7.2962,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;.868,2.0137,0;6.0371,1.8036,0;6.0373,-.7989,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;8.5462,.9355,0;8.5462,.0695,0;
Duplicates	CHEMBL5185637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185637.sdf