CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195807_t1 (2538542)

Formula C₁₅H₁₄ClN₃O₃S

MW 351.81

InChIKey QUWITEJVXRXEJI-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.1562

PSA 88.17

MR 96.0534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.18301

PM7_Total_Energy_ev -3918.34726

PM7_Electronic_Energy_ev -27345.65255

PM7_Dipole_Debye 2.71686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.979

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 341.68

PM7_COSMO_Volue_cubic_ang 372.27

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.979

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.230671875

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

SMILES c1ccc(c(c1)CN=C2NS(=O)(=O)c3ccc(cc3N2)Cl)OC

Canonical_SMILES COc1ccccc1C/N=C1/Nc2cc(Cl)ccc2S(=O)(=O)N1

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/h18-19H

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;s13;s9s13;w13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s17;/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;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL5195807_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t1.sdf

Formula	C₁₅H₁₄ClN₃O₃S
MW	351.81
InChIKey	QUWITEJVXRXEJI-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.1562
PSA	88.17
MR	96.0534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.18301
PM7_Total_Energy_ev	-3918.34726
PM7_Electronic_Energy_ev	-27345.65255
PM7_Dipole_Debye	2.71686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.979
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	341.68
PM7_COSMO_Volue_cubic_ang	372.27
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.979
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.230671875
OPENEYE_Name	(~{Z})-6-chloro-~{N}-[(2-methoxyphenyl)methyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1ccc(c(c1)CN=C2NS(=O)(=O)c3ccc(cc3N2)Cl)OC
Canonical_SMILES	COc1ccccc1C/N=C1/Nc2cc(Cl)ccc2S(=O)(=O)N1
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/h18-19H
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;s13;s9s13;w13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s17;/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;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL5195807_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195807_t1.sdf