CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189662_t1 (2531762)

Formula C₁₇H₁₈ClN₃O₂S

MW 363.86

InChIKey QNGQFBHEQJKTRH-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.9703

PSA 78.94

MR 103.982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.21855

PM7_Total_Energy_ev -3923.3613

PM7_Electronic_Energy_ev -28394.86768

PM7_Dipole_Debye 3.96769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 372.88

PM7_COSMO_Volue_cubic_ang 406.02

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.3263603490508267

OPENEYE_Name (~{Z})-7-chloro-1,1-dioxo-~{N}-(4-phenylbutyl)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine

SMILES c1ccc(cc1)CCCCN=C2NS(=O)(=O)c3cc(ccc3N2)Cl

Canonical_SMILES Clc1ccc2c(c1)S(=O)(=O)N/C(=NCCCCc1ccccc1)/N2

InChI 1/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21)/f/h20-21H

InChI_3D 1S/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21)

AuxInfo 1/1/N:1,2,3,15,16,4,5,14,7,6,17,8,9,12,10,11,13,24,20,19,18,21,22,23/E:(2,3)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9;s14;s15;s16;s13;s10s13;w13s17;;;s11s18d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:10.4213,2.983,0;10.4215,1.983,0;9.5581,3.4879,0;9.5497,1.4827,0;8.6862,2.9876,0;.868,-.4978,0;;.868,1.5138,0;8.6776,1.9825,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;7.8102,1.4848,0;6.9429,.9871,0;6.0755,.4895,0;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;2.6052,1.5109,0;-.8675,1.5031,0;10.855,3.2319,0;10.8543,1.7325,0;9.5601,3.9879,0;9.5498,.9827,0;8.2546,3.24,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;8.0591,1.0511,0;7.5614,1.9185,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL5189662_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189662_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189662_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189662_t1.sdf

Formula	C₁₇H₁₈ClN₃O₂S
MW	363.86
InChIKey	QNGQFBHEQJKTRH-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.9703
PSA	78.94
MR	103.982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.21855
PM7_Total_Energy_ev	-3923.3613
PM7_Electronic_Energy_ev	-28394.86768
PM7_Dipole_Debye	3.96769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	372.88
PM7_COSMO_Volue_cubic_ang	406.02
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.3263603490508267
OPENEYE_Name	(~{Z})-7-chloro-1,1-dioxo-~{N}-(4-phenylbutyl)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1ccc(cc1)CCCCN=C2NS(=O)(=O)c3cc(ccc3N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)S(=O)(=O)N/C(=NCCCCc1ccccc1)/N2
InChI	1/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21)/f/h20-21H
InChI_3D	1S/C17H18ClN3O2S/c18-14-9-10-15-16(12-14)24(22,23)21-17(20-15)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H2,19,20,21)
AuxInfo	1/1/N:1,2,3,15,16,4,5,14,7,6,17,8,9,12,10,11,13,24,20,19,18,21,22,23/E:(2,3)(6,7)(22,23)/F:m/E:m/CRV:24.6/rA:42nCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9;s14;s15;s16;s13;s10s13;w13s17;;;s11s18d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:10.4213,2.983,0;10.4215,1.983,0;9.5581,3.4879,0;9.5497,1.4827,0;8.6862,2.9876,0;.868,-.4978,0;;.868,1.5138,0;8.6776,1.9825,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;7.8102,1.4848,0;6.9429,.9871,0;6.0755,.4895,0;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;2.6052,1.5109,0;-.8675,1.5031,0;10.855,3.2319,0;10.8543,1.7325,0;9.5601,3.9879,0;9.5498,.9827,0;8.2546,3.24,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;8.0591,1.0511,0;7.5614,1.9185,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL5189662_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189662_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189662_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189662_t1.sdf