CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186231 (2528065)

Formula C₁₃H₁₄N₂O₂S

MW 262.33

InChIKey ONPUQJGXIGFCMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 4.0285

PSA 66.58

MR 74.2554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.95852

PM7_Total_Energy_ev -2924.96142

PM7_Electronic_Energy_ev -18566.39436

PM7_Dipole_Debye 6.03343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 279.32

PM7_COSMO_Volue_cubic_ang 301.82

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.3429320655613215

OPENEYE_Name ~{N}-(4-anilinophenyl)methanesulfonamide

SMILES c1ccc(cc1)Nc2ccc(cc2)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)Nc1ccccc1

InChI 1/C13H14N2O2S/c1-18(16,17)15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14-15H,1H3

InChI_3D 1S/C13H14N2O2S/c1-18(16,17)15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14-15H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,18/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:18.6/rA:32nCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s12;;;s13s15d16d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;0,2.0104,0;1.5155,3.8854,0;3.2566,4.8906,0;4.7721,7.7656,0;0,3.0104,0;4.7721,5.7656,0;5.7721,6.7656,0;3.7721,6.7656,0;4.7721,6.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;4.2721,7.7656,0;5.2721,7.7656,0;4.7721,8.2656,0;-.433,3.2604,0;5.2052,5.5156,0;

Duplicates CHEMBL5186231

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186231.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186231.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186231.sdf

Formula	C₁₃H₁₄N₂O₂S
MW	262.33
InChIKey	ONPUQJGXIGFCMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	4.0285
PSA	66.58
MR	74.2554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.95852
PM7_Total_Energy_ev	-2924.96142
PM7_Electronic_Energy_ev	-18566.39436
PM7_Dipole_Debye	6.03343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	279.32
PM7_COSMO_Volue_cubic_ang	301.82
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.3429320655613215
OPENEYE_Name	~{N}-(4-anilinophenyl)methanesulfonamide
SMILES	c1ccc(cc1)Nc2ccc(cc2)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)Nc1ccccc1
InChI	1/C13H14N2O2S/c1-18(16,17)15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14-15H,1H3
InChI_3D	1S/C13H14N2O2S/c1-18(16,17)15-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11/h2-10,14-15H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,18/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:18.6/rA:32nCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s12;;;s13s15d16d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;0,2.0104,0;1.5155,3.8854,0;3.2566,4.8906,0;4.7721,7.7656,0;0,3.0104,0;4.7721,5.7656,0;5.7721,6.7656,0;3.7721,6.7656,0;4.7721,6.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;4.2721,7.7656,0;5.2721,7.7656,0;4.7721,8.2656,0;-.433,3.2604,0;5.2052,5.5156,0;
Duplicates	CHEMBL5186231
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186231.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186231.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186231.sdf