CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195807_t0 (2538541)

Formula C₁₅H₁₄ClN₃O₃S

MW 351.81

InChIKey QUWITEJVXRXEJI-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.6539

PSA 88.17

MR 95.4644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.00909

PM7_Total_Energy_ev -3918.38146

PM7_Electronic_Energy_ev -27543.64473

PM7_Dipole_Debye 10.06348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 341.9

PM7_COSMO_Volue_cubic_ang 372.51

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 3.0779493030960814

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

SMILES c1ccc(c(c1)CNC2=NS(=O)(=O)c3ccc(cc3N2)Cl)OC

Canonical_SMILES COc1ccccc1CNC1=NS(=O)(=O)c2c(N1)cc(Cl)cc2

InChI 1/C15H14ClN3O3S/c1-22-13-5-3-2-4-10(13)9-17-15-18-12-8-11(16)6-7-14(12)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C15H14ClN3O3S/c1-22-13-5-3-2-4-10(13)9-17-15-18-12-8-11(16)6-7-14(12)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)

AuxInfo 1/1/N:14,1,2,3,4,6,5,7,15,8,12,9,10,11,13,23,18,17,16,19,20,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s8;d13;s9s13;s13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:6.9426,1.9924,0;7.8102,1.4951,0;6.0752,1.4946,0;7.8105,.4899,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.0755,.4894,0;1.736,-.0012,0;6.9431,-.018,0;1.7374,1.0057,0;;3.4761,-.0036,0;7.8096,-1.5178,0;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;6.9434,-1.018,0;2.6052,1.5109,0;-.8653,-.5013,0;6.9425,2.4924,0;8.2428,1.7459,0;5.6425,1.7452,0;8.2443,.2413,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;8.0595,-1.0847,0;7.5597,-1.9509,0;8.2427,-1.7677,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5195807_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t0.sdf

Formula	C₁₅H₁₄ClN₃O₃S
MW	351.81
InChIKey	QUWITEJVXRXEJI-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.6539
PSA	88.17
MR	95.4644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.00909
PM7_Total_Energy_ev	-3918.38146
PM7_Electronic_Energy_ev	-27543.64473
PM7_Dipole_Debye	10.06348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	341.9
PM7_COSMO_Volue_cubic_ang	372.51
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	3.0779493030960814
OPENEYE_Name	6-chloro-~{N}-[(2-methoxyphenyl)methyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1ccc(c(c1)CNC2=NS(=O)(=O)c3ccc(cc3N2)Cl)OC
Canonical_SMILES	COc1ccccc1CNC1=NS(=O)(=O)c2c(N1)cc(Cl)cc2
InChI	1/C15H14ClN3O3S/c1-22-13-5-3-2-4-10(13)9-17-15-18-12-8-11(16)6-7-14(12)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C15H14ClN3O3S/c1-22-13-5-3-2-4-10(13)9-17-15-18-12-8-11(16)6-7-14(12)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
AuxInfo	1/1/N:14,1,2,3,4,6,5,7,15,8,12,9,10,11,13,23,18,17,16,19,20,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s8;d13;s9s13;s13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:6.9426,1.9924,0;7.8102,1.4951,0;6.0752,1.4946,0;7.8105,.4899,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;6.0755,.4894,0;1.736,-.0012,0;6.9431,-.018,0;1.7374,1.0057,0;;3.4761,-.0036,0;7.8096,-1.5178,0;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;6.9434,-1.018,0;2.6052,1.5109,0;-.8653,-.5013,0;6.9425,2.4924,0;8.2428,1.7459,0;5.6425,1.7452,0;8.2443,.2413,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;8.0595,-1.0847,0;7.5597,-1.9509,0;8.2427,-1.7677,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5195807_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t0.sdf