CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188122 (2530068)

Formula C₉H₉FN₂O₂S₂

MW 260.3

InChIKey KLVGRUVHFBYSLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.2646

PSA 83.42

MR 69.124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.56983

PM7_Total_Energy_ev -3008.167

PM7_Electronic_Energy_ev -17363.15904

PM7_Dipole_Debye 8.16028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 241.99

PM7_COSMO_Volue_cubic_ang 262.49

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 3.247792754919499

OPENEYE_Name 7-fluoro-4-methyl-3-methylsulfanyl-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

SMILES c1cc(cc2c1N(C(=NS2(=O)=O)SC)C)F

Canonical_SMILES CSC1=NS(=O)(=O)c2c(N1C)ccc(c2)F

InChI 1/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3

InChI_3D 1S/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3

AuxInfo 1/0/N:8,9,2,1,3,5,4,6,7,14,10,11,12,13,15,16/E:(13,14)/CRV:16.6/rA:25nCCCCCCCCCNNOOFSSHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;d7;s4s7s8;;;s5;s7s9;s6s10d12d13;s1;s2;s3;s8;s8;s8;s9;s9;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;-.8675,1.5031,0;4.3408,-.5059,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.9593,.4254,0;5.457,-.4419,0;5.6418,.2406,0;

Duplicates CHEMBL5188122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188122.sdf

Formula	C₉H₉FN₂O₂S₂
MW	260.3
InChIKey	KLVGRUVHFBYSLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.2646
PSA	83.42
MR	69.124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.56983
PM7_Total_Energy_ev	-3008.167
PM7_Electronic_Energy_ev	-17363.15904
PM7_Dipole_Debye	8.16028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	241.99
PM7_COSMO_Volue_cubic_ang	262.49
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	3.247792754919499
OPENEYE_Name	7-fluoro-4-methyl-3-methylsulfanyl-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
SMILES	c1cc(cc2c1N(C(=NS2(=O)=O)SC)C)F
Canonical_SMILES	CSC1=NS(=O)(=O)c2c(N1C)ccc(c2)F
InChI	1/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3
InChI_3D	1S/C9H9FN2O2S2/c1-12-7-4-3-6(10)5-8(7)16(13,14)11-9(12)15-2/h3-5H,1-2H3
AuxInfo	1/0/N:8,9,2,1,3,5,4,6,7,14,10,11,12,13,15,16/E:(13,14)/CRV:16.6/rA:25nCCCCCCCCCNNOOFSSHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;d7;s4s7s8;;;s5;s7s9;s6s10d12d13;s1;s2;s3;s8;s8;s8;s9;s9;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;-.8675,1.5031,0;4.3408,-.5059,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;4.9593,.4254,0;5.457,-.4419,0;5.6418,.2406,0;
Duplicates	CHEMBL5188122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188122.sdf