CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196990 (2539838)

Formula C₁₃H₁₃BrN₂O₃S

MW 357.22

InChIKey UWYAGYICQGCBGC-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 4.2683

PSA 100.8

MR 80.9521

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.00816

PM7_Total_Energy_ev -3429.27507

PM7_Electronic_Energy_ev -21785.83848

PM7_Dipole_Debye 6.02977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 314.12

PM7_COSMO_Volue_cubic_ang 340.45

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.910655561250641

OPENEYE_Name 4-[(3-bromo-2-hydroxy-phenyl)methylamino]benzenesulfonamide

SMILES c1cc(c(c(c1)Br)O)CNc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES Brc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)N

InChI 1/C13H13BrN2O3S/c14-12-3-1-2-9(13(12)17)8-16-10-4-6-11(7-5-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)/f/h15H2

InChI_3D 1S/C13H13BrN2O3S/c14-12-3-1-2-9(13(12)17)8-16-10-4-6-11(7-5-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)

AuxInfo 1/1/N:1,2,7,3,4,5,6,13,8,9,11,12,10,20,14,15,18,16,17,19/E:(4,5)(6,7)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;d8;s5d6;d7s10;s8;;s9s13;;;s10;s11s14d16d17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;;3.4634,-2.0038,0;1.7284,-2.0013,0;3.462,-3.009,0;1.727,-3.0065,0;-.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;.8675,1.5027,0;2.5937,-3.5154,0;0,2.0104,0;1.7328,-.0038,0;2.5908,-5.5154,0;2.5981,-.505,0;3.5923,-4.5169,0;1.5923,-4.514,0;1.735,2.0001,0;2.5923,-4.5154,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.8954,-3.2583,0;1.2929,-3.2545,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0235,-5.766,0;2.1575,-5.7648,0;3.0315,-.2556,0;1.7365,2.5001,0;

Duplicates CHEMBL5196990

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196990.sdf

Formula	C₁₃H₁₃BrN₂O₃S
MW	357.22
InChIKey	UWYAGYICQGCBGC-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	4.2683
PSA	100.8
MR	80.9521
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.00816
PM7_Total_Energy_ev	-3429.27507
PM7_Electronic_Energy_ev	-21785.83848
PM7_Dipole_Debye	6.02977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	314.12
PM7_COSMO_Volue_cubic_ang	340.45
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.910655561250641
OPENEYE_Name	4-[(3-bromo-2-hydroxy-phenyl)methylamino]benzenesulfonamide
SMILES	c1cc(c(c(c1)Br)O)CNc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	Brc1cccc(c1O)CNc1ccc(cc1)S(=O)(=O)N
InChI	1/C13H13BrN2O3S/c14-12-3-1-2-9(13(12)17)8-16-10-4-6-11(7-5-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)/f/h15H2
InChI_3D	1S/C13H13BrN2O3S/c14-12-3-1-2-9(13(12)17)8-16-10-4-6-11(7-5-10)20(15,18)19/h1-7,16-17H,8H2,(H2,15,18,19)
AuxInfo	1/1/N:1,2,7,3,4,5,6,13,8,9,11,12,10,20,14,15,18,16,17,19/E:(4,5)(6,7)(18,19)/F:m/E:m/CRV:20.6/rA:33nCCCCCCCCCCCCCNNOOOSBrHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;d8;s5d6;d7s10;s8;;s9s13;;;s10;s11s14d16d17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s18;/rC:-.8675,.4975,0;;3.4634,-2.0038,0;1.7284,-2.0013,0;3.462,-3.009,0;1.727,-3.0065,0;-.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;.8675,1.5027,0;2.5937,-3.5154,0;0,2.0104,0;1.7328,-.0038,0;2.5908,-5.5154,0;2.5981,-.505,0;3.5923,-4.5169,0;1.5923,-4.514,0;1.735,2.0001,0;2.5923,-4.5154,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.8954,-3.2583,0;1.2929,-3.2545,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.0235,-5.766,0;2.1575,-5.7648,0;3.0315,-.2556,0;1.7365,2.5001,0;
Duplicates	CHEMBL5196990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196990.sdf