CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198343_t0 (2541263)

Formula C₁₂H₁₄ClN₃O₂S

MW 299.77

InChIKey LXQTYCZUTJPHML-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

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 3.49

logP 3.3877

PSA 78.94

MR 81.5994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.96073

PM7_Total_Energy_ev -3255.55148

PM7_Electronic_Energy_ev -21957.73781

PM7_Dipole_Debye 8.44075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.716

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 290.24

PM7_COSMO_Volue_cubic_ang 316.02

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.716

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -5.301

PM7_Electronigativity_ev 5.301

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 3.182401019252548

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

SMILES c1cc(cc2c1S(=O)(=O)N=C(N2)NC3CCCC3)Cl

Canonical_SMILES Clc1ccc2c(c1)NC(=NS2(=O)=O)NC1CCCC1

InChI 1/C12H14ClN3O2S/c13-8-5-6-11-10(7-8)15-12(16-19(11,17)18)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C12H14ClN3O2S/c13-8-5-6-11-10(7-8)15-12(16-19(11,17)18)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,14,15,16)

AuxInfo 1/1/N:8,9,10,11,2,1,3,6,12,4,5,7,19,15,14,13,16,17,18/E:(1,2)(3,4)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8;s9;s10s11;d7;s4s7;s7s12;;;s5s13d16d17;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/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;7.2572,-.4478,0;7.4697,.531,0;6.2611,-.5504,0;6.6011,1.0353,0;5.8587,.365,0;3.4774,1.0034,0;2.6026,-.5032,0;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;7.7543,-.5019,0;7.2558,-.9478,0;7.6745,.9872,0;7.9447,.3748,0;6.3636,-1.0398,0;5.785,-.7031,0;6.2295,1.3699,0;6.8954,1.4395,0;5.565,.7697,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5198343_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198343_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198343_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198343_t0.sdf

Formula	C₁₂H₁₄ClN₃O₂S
MW	299.77
InChIKey	LXQTYCZUTJPHML-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
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	3.49
logP	3.3877
PSA	78.94
MR	81.5994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.96073
PM7_Total_Energy_ev	-3255.55148
PM7_Electronic_Energy_ev	-21957.73781
PM7_Dipole_Debye	8.44075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.716
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	290.24
PM7_COSMO_Volue_cubic_ang	316.02
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.716
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-5.301
PM7_Electronigativity_ev	5.301
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	3.182401019252548
OPENEYE_Name	6-chloro-~{N}-cyclopentyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1S(=O)(=O)N=C(N2)NC3CCCC3)Cl
Canonical_SMILES	Clc1ccc2c(c1)NC(=NS2(=O)=O)NC1CCCC1
InChI	1/C12H14ClN3O2S/c13-8-5-6-11-10(7-8)15-12(16-19(11,17)18)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C12H14ClN3O2S/c13-8-5-6-11-10(7-8)15-12(16-19(11,17)18)14-9-3-1-2-4-9/h5-7,9H,1-4H2,(H2,14,15,16)
AuxInfo	1/1/N:8,9,10,11,2,1,3,6,12,4,5,7,19,15,14,13,16,17,18/E:(1,2)(3,4)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8;s9;s10s11;d7;s4s7;s7s12;;;s5s13d16d17;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/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;7.2572,-.4478,0;7.4697,.531,0;6.2611,-.5504,0;6.6011,1.0353,0;5.8587,.365,0;3.4774,1.0034,0;2.6026,-.5032,0;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;7.7543,-.5019,0;7.2558,-.9478,0;7.6745,.9872,0;7.9447,.3748,0;6.3636,-1.0398,0;5.785,-.7031,0;6.2295,1.3699,0;6.8954,1.4395,0;5.565,.7697,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5198343_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198343_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198343_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198343_t0.sdf