CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188152 (2530100)

Formula C₇H₅ClN₂O₃S

MW 232.64

InChIKey LECQMVQKPLRRDZ-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 2.7114

PSA 83.65

MR 57.1714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.96952

PM7_Total_Energy_ev -2629.54205

PM7_Electronic_Energy_ev -13826.82603

PM7_Dipole_Debye 3.2846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.136

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 209.83

PM7_COSMO_Volue_cubic_ang 218.49

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 10.136

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -5.7505

PM7_Electronigativity_ev 5.7505

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 3.7701801675977653

OPENEYE_Name 6-chloro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-one

SMILES c1cc(cc2c1S(=O)(=O)NC(=O)N2)Cl

Canonical_SMILES O=C1Nc2cc(Cl)ccc2S(=O)(=O)N1

InChI 1/C7H5ClN2O3S/c8-4-1-2-6-5(3-4)9-7(11)10-14(6,12)13/h1-3H,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C7H5ClN2O3S/c8-4-1-2-6-5(3-4)9-7(11)10-14(6,12)13/h1-3H,(H2,9,10,11)

AuxInfo 1/1/N:2,1,3,6,4,5,7,14,8,9,10,11,12,13/E:(12,13)/F:m/E:m/CRV:14.6/rA:19nCCCCCCCNNOOOSClHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;s7;d7;;;s5s9d11d12;s6;s1;s2;s3;s8;s9;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL5188152

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188152.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188152.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188152.sdf

Formula	C₇H₅ClN₂O₃S
MW	232.64
InChIKey	LECQMVQKPLRRDZ-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	2.7114
PSA	83.65
MR	57.1714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.96952
PM7_Total_Energy_ev	-2629.54205
PM7_Electronic_Energy_ev	-13826.82603
PM7_Dipole_Debye	3.2846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.136
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	209.83
PM7_COSMO_Volue_cubic_ang	218.49
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	10.136
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-5.7505
PM7_Electronigativity_ev	5.7505
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	3.7701801675977653
OPENEYE_Name	6-chloro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-one
SMILES	c1cc(cc2c1S(=O)(=O)NC(=O)N2)Cl
Canonical_SMILES	O=C1Nc2cc(Cl)ccc2S(=O)(=O)N1
InChI	1/C7H5ClN2O3S/c8-4-1-2-6-5(3-4)9-7(11)10-14(6,12)13/h1-3H,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C7H5ClN2O3S/c8-4-1-2-6-5(3-4)9-7(11)10-14(6,12)13/h1-3H,(H2,9,10,11)
AuxInfo	1/1/N:2,1,3,6,4,5,7,14,8,9,10,11,12,13/E:(12,13)/F:m/E:m/CRV:14.6/rA:19nCCCCCCCNNOOOSClHHHHH/rB:d1;;s3;s1d4;s2d3;;s4s7;s7;d7;;;s5s9d11d12;s6;s1;s2;s3;s8;s9;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL5188152
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188152.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188152.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188152.sdf