CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189176 (2531230)

Formula C₁₃H₁₁ClFN₃O₃S

MW 343.76

InChIKey AAPILVOWTLIFFD-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.3963

PSA 123.66

MR 81.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.95623

PM7_Total_Energy_ev -4099.31739

PM7_Electronic_Energy_ev -26025.24057

PM7_Dipole_Debye 5.91226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 320.77

PM7_COSMO_Volue_cubic_ang 350.37

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 2.9977753104671794

OPENEYE_Name 4-amino-~{N}-(3-chloro-4-fluoro-phenyl)-3-sulfamoyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)Cl)F)S(=O)(=O)N)N

Canonical_SMILES O=C(c1ccc(c(c1)S(=O)(=O)N)N)Nc1ccc(c(c1)Cl)F

InChI 1/C13H11ClFN3O3S/c14-9-6-8(2-3-10(9)15)18-13(19)7-1-4-11(16)12(5-7)22(17,20)21/h1-6H,16H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2

InChI_3D 1S/C13H11ClFN3O3S/c14-9-6-8(2-3-10(9)15)18-13(19)7-1-4-11(16)12(5-7)22(17,20)21/h1-6H,16H2,(H,18,19)(H2,17,20,21)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,12,10,9,11,13,22,20,14,15,16,17,18,19,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:33nCCCCCCCCCCCCCNNNOOOFSClHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s2;s4;s5d9;s6d10;s7;s9;;s8s13;d13;;;s10;s11s15d18d19;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;4.3323,.4912,0;5.1998,-.0063,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;5.1998,-1.0115,0;0,2.0104,0;4.3323,-1.5192,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;6.0673,-1.5089,0;0,3.0104,0;4.3323,-2.5192,0;0,-.5,0;-1.3001,.2469,0;4.3323,.9912,0;5.6325,.2444,0;1.3012,1.7514,0;3.0311,-1.2602,0;-2.8179,2.1219,0;-2.3871,2.8732,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;

Duplicates CHEMBL5189176

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189176.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189176.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189176.sdf

Formula	C₁₃H₁₁ClFN₃O₃S
MW	343.76
InChIKey	AAPILVOWTLIFFD-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.3963
PSA	123.66
MR	81.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.95623
PM7_Total_Energy_ev	-4099.31739
PM7_Electronic_Energy_ev	-26025.24057
PM7_Dipole_Debye	5.91226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	320.77
PM7_COSMO_Volue_cubic_ang	350.37
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	2.9977753104671794
OPENEYE_Name	4-amino-~{N}-(3-chloro-4-fluoro-phenyl)-3-sulfamoyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)Cl)F)S(=O)(=O)N)N
Canonical_SMILES	O=C(c1ccc(c(c1)S(=O)(=O)N)N)Nc1ccc(c(c1)Cl)F
InChI	1/C13H11ClFN3O3S/c14-9-6-8(2-3-10(9)15)18-13(19)7-1-4-11(16)12(5-7)22(17,20)21/h1-6H,16H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2
InChI_3D	1S/C13H11ClFN3O3S/c14-9-6-8(2-3-10(9)15)18-13(19)7-1-4-11(16)12(5-7)22(17,20)21/h1-6H,16H2,(H,18,19)(H2,17,20,21)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,12,10,9,11,13,22,20,14,15,16,17,18,19,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:33nCCCCCCCCCCCCCNNNOOOFSClHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s2;s4;s5d9;s6d10;s7;s9;;s8s13;d13;;;s10;s11s15d18d19;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;4.3323,.4912,0;5.1998,-.0063,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;5.1998,-1.0115,0;0,2.0104,0;4.3323,-1.5192,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,4.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;6.0673,-1.5089,0;0,3.0104,0;4.3323,-2.5192,0;0,-.5,0;-1.3001,.2469,0;4.3323,.9912,0;5.6325,.2444,0;1.3012,1.7514,0;3.0311,-1.2602,0;-2.8179,2.1219,0;-2.3871,2.8732,0;-.433,4.2604,0;.433,4.2604,0;2.6003,.995,0;
Duplicates	CHEMBL5189176
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189176.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189176.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189176.sdf