CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187326 (2529229)

Formula C₁₅H₁₅N₃O₄S

MW 333.36

InChIKey KWXXUSLTICNDAY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 2.8298

PSA 101.57

MR 87.4264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.14456

PM7_Total_Energy_ev -3960.88493

PM7_Electronic_Energy_ev -29249.24491

PM7_Dipole_Debye 6.39958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 308.81

PM7_COSMO_Volue_cubic_ang 364.57

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.7719532826670075

OPENEYE_Name 2-methoxy-~{N}-(3-methyl-2-oxo-1~{H}-benzimidazol-5-yl)benzenesulfonamide

SMILES c1ccc(c(c1)OC)S(=O)(=O)Nc2ccc3c(c2)n(c(=O)[nH]3)C

Canonical_SMILES COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)n(C)c(=O)[nH]2

InChI 1/C15H15N3O4S/c1-18-12-9-10(7-8-11(12)16-15(18)19)17-23(20,21)14-6-4-3-5-13(14)22-2/h3-9,17H,1-2H3,(H,16,19)/f/h16H

InChI_3D 1S/C15H15N3O4S/c1-18-12-9-10(7-8-11(12)16-15(18)19)17-23(20,21)14-6-4-3-5-13(14)22-2/h3-9,17H,1-2H3,(H,16,19)

AuxInfo 1/1/N:14,15,1,2,5,6,4,3,7,10,8,9,11,12,13,16,18,17,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s7d8;s4d7;d5;d6s11;;;;s8s13;s9s13s14;s10;d13;;;s11s15;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s18;/rC:-1.5087,-5.8933,0;-.6419,-5.3946,0;.868,.5079,0;;-2.3769,-5.397,0;-.6433,-4.3894,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.3783,-4.3918,0;-1.5115,-3.8829,0;3.2858,-.5036,0;3.0028,-2.2695,0;-4.1103,-4.3994,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5143,-1.8829,0;4.2858,-.5035,0;-2.5129,-2.8843,0;-.5129,-2.8815,0;-3.2465,-3.8956,0;-1.5129,-2.8829,0;-1.508,-6.3933,0;-.2089,-5.6446,0;.868,1.0079,0;-.4337,.2487,0;-2.8092,-5.6483,0;-.2099,-4.1401,0;.8677,-2.0037,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.8585,-4.8313,0;-4.3622,-3.9675,0;-4.5423,-4.6513,0;2.8483,.7865,0;-1.9477,-1.6335,0;

Duplicates CHEMBL5187326

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187326.sdf

Formula	C₁₅H₁₅N₃O₄S
MW	333.36
InChIKey	KWXXUSLTICNDAY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	2.8298
PSA	101.57
MR	87.4264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.14456
PM7_Total_Energy_ev	-3960.88493
PM7_Electronic_Energy_ev	-29249.24491
PM7_Dipole_Debye	6.39958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	308.81
PM7_COSMO_Volue_cubic_ang	364.57
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.7719532826670075
OPENEYE_Name	2-methoxy-~{N}-(3-methyl-2-oxo-1~{H}-benzimidazol-5-yl)benzenesulfonamide
SMILES	c1ccc(c(c1)OC)S(=O)(=O)Nc2ccc3c(c2)n(c(=O)[nH]3)C
Canonical_SMILES	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)n(C)c(=O)[nH]2
InChI	1/C15H15N3O4S/c1-18-12-9-10(7-8-11(12)16-15(18)19)17-23(20,21)14-6-4-3-5-13(14)22-2/h3-9,17H,1-2H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H15N3O4S/c1-18-12-9-10(7-8-11(12)16-15(18)19)17-23(20,21)14-6-4-3-5-13(14)22-2/h3-9,17H,1-2H3,(H,16,19)
AuxInfo	1/1/N:14,15,1,2,5,6,4,3,7,10,8,9,11,12,13,16,18,17,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:38nCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s7d8;s4d7;d5;d6s11;;;;s8s13;s9s13s14;s10;d13;;;s11s15;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s18;/rC:-1.5087,-5.8933,0;-.6419,-5.3946,0;.868,.5079,0;;-2.3769,-5.397,0;-.6433,-4.3894,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-2.3783,-4.3918,0;-1.5115,-3.8829,0;3.2858,-.5036,0;3.0028,-2.2695,0;-4.1103,-4.3994,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5143,-1.8829,0;4.2858,-.5035,0;-2.5129,-2.8843,0;-.5129,-2.8815,0;-3.2465,-3.8956,0;-1.5129,-2.8829,0;-1.508,-6.3933,0;-.2089,-5.6446,0;.868,1.0079,0;-.4337,.2487,0;-2.8092,-5.6483,0;-.2099,-4.1401,0;.8677,-2.0037,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.8585,-4.8313,0;-4.3622,-3.9675,0;-4.5423,-4.6513,0;2.8483,.7865,0;-1.9477,-1.6335,0;
Duplicates	CHEMBL5187326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187326.sdf