CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185728_t0 (2527525)

Formula C₁₄H₁₁ClFN₃O₂S

MW 339.77

InChIKey UYYGNDYVNFGMKP-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.7844

PSA 78.94

MR 88.9304

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.21478

PM7_Total_Energy_ev -3925.66177

PM7_Electronic_Energy_ev -25224.40245

PM7_Dipole_Debye 7.34586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 322.37

PM7_COSMO_Volue_cubic_ang 348.32

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -5.3825

PM7_Electronigativity_ev 5.3825

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 3.2791518109790605

OPENEYE_Name 6-chloro-~{N}-[(4-fluorophenyl)methyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine

SMILES c1cc(ccc1CNC2=NS(=O)(=O)c3ccc(cc3N2)Cl)F

Canonical_SMILES Fc1ccc(cc1)CNC1=NS(=O)(=O)c2c(N1)cc(Cl)cc2

InChI 1/C14H11ClFN3O2S/c15-10-3-6-13-12(7-10)18-14(19-22(13,20)21)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C14H11ClFN3O2S/c15-10-3-6-13-12(7-10)18-14(19-22(13,20)21)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19)

AuxInfo 1/1/N:1,2,6,3,4,5,7,14,8,12,10,9,11,13,22,20,17,16,15,18,19,21/E:(1,2)(4,5)(20,21)/F:m/E:m/CRV:22.6/rA:33nCCCCCCCCCCCCCCNNNOOFSClHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;s8;d13;s9s13;s13s14;;;s10;s11s15d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s16;s17;/rC:6.0753,1.4895,0;6.9388,-.0154,0;6.9471,1.9897,0;7.8106,.4849,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.0755,.4894,0;1.736,-.0012,0;7.8192,1.49,0;1.7374,1.0057,0;;3.4761,-.0036,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;8.6866,1.9877,0;2.6052,1.5109,0;-.8653,-.5013,0;5.6426,1.74,0;6.9367,-.5154,0;6.947,2.4897,0;8.2422,.2324,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5185728_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185728_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185728_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185728_t0.sdf

Formula	C₁₄H₁₁ClFN₃O₂S
MW	339.77
InChIKey	UYYGNDYVNFGMKP-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.7844
PSA	78.94
MR	88.9304
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.21478
PM7_Total_Energy_ev	-3925.66177
PM7_Electronic_Energy_ev	-25224.40245
PM7_Dipole_Debye	7.34586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	322.37
PM7_COSMO_Volue_cubic_ang	348.32
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-5.3825
PM7_Electronigativity_ev	5.3825
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	3.2791518109790605
OPENEYE_Name	6-chloro-~{N}-[(4-fluorophenyl)methyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(ccc1CNC2=NS(=O)(=O)c3ccc(cc3N2)Cl)F
Canonical_SMILES	Fc1ccc(cc1)CNC1=NS(=O)(=O)c2c(N1)cc(Cl)cc2
InChI	1/C14H11ClFN3O2S/c15-10-3-6-13-12(7-10)18-14(19-22(13,20)21)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C14H11ClFN3O2S/c15-10-3-6-13-12(7-10)18-14(19-22(13,20)21)17-8-9-1-4-11(16)5-2-9/h1-7H,8H2,(H2,17,18,19)
AuxInfo	1/1/N:1,2,6,3,4,5,7,14,8,12,10,9,11,13,22,20,17,16,15,18,19,21/E:(1,2)(4,5)(20,21)/F:m/E:m/CRV:22.6/rA:33nCCCCCCCCCCCCCCNNNOOFSClHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;s8;d13;s9s13;s13s14;;;s10;s11s15d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s16;s17;/rC:6.0753,1.4895,0;6.9388,-.0154,0;6.9471,1.9897,0;7.8106,.4849,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.0755,.4894,0;1.736,-.0012,0;7.8192,1.49,0;1.7374,1.0057,0;;3.4761,-.0036,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;8.6866,1.9877,0;2.6052,1.5109,0;-.8653,-.5013,0;5.6426,1.74,0;6.9367,-.5154,0;6.947,2.4897,0;8.2422,.2324,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5185728_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185728_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185728_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185728_t0.sdf