CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187416_p0 (2529326)

Formula C₂₀H₂₂ClN₃O₃S₂

MW 451.99

InChIKey HPHUGNQZKJGFHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

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 3.82

logP 5.6297

PSA 107.29

MR 126.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.63863

PM7_Total_Energy_ev -4817.10788

PM7_Electronic_Energy_ev -41551.19626

PM7_Dipole_Debye 5.68363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.175

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 402.77

PM7_COSMO_Volue_cubic_ang 512.99

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 8.175

PM7_Energy_Gap_ev 6.866

PM7_Global_Hardness_ev 3.433

PM7_Global_Softness_ev 0.29129041654529564

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.85825

PM7_Electrophilicity_ev 3.275060297116225

OPENEYE_Name 6-chloro-~{N}-(3-methoxy-4-piperazin-1-yl-phenyl)-3-methyl-benzothiophene-2-sulfonamide

SMILES c1cc(cc2c1c(c(s2)S(=O)(=O)Nc3ccc(c(c3)OC)N4CCNCC4)C)Cl

Canonical_SMILES COc1cc(ccc1N1CCNCC1)NS(=O)(=O)c1sc2c(c1C)ccc(c2)Cl

InChI 1/C20H22ClN3O3S2/c1-13-16-5-3-14(21)11-19(16)28-20(13)29(25,26)23-15-4-6-17(18(12-15)27-2)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3

InChI_3D 1S/C20H22ClN3O3S2/c1-13-16-5-3-14(21)11-19(16)28-20(13)29(25,26)23-15-4-6-17(18(12-15)27-2)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3

AuxInfo 1/0/N:19,20,4,3,1,2,15,16,17,18,6,5,8,13,10,7,9,11,12,14,29,21,23,22,24,25,26,27,28/E:(7,8)(9,10)(25,26)/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s7;s2;s3d5;s5d9;s6d7;s4d6;d8;;;s15;s16;s8;;s15s16;s9s17s18;s10;;;s11s20;s12s14;s14s23d24d25;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;/rC:4.1632,9.3572,0;-.0046,3.0126,0;-.0047,4.0127,0;5.1638,9.3645,0;1.7305,4.0177,0;5.1765,7.6195,0;3.6635,8.491,0;2.6793,8.2774,0;.8674,2.5126,0;.8585,4.5177,0;1.7394,3.0126,0;4.1708,7.6211,0;5.6705,8.4956,0;2.5784,7.2753,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.9333,8.9434,0;3.4714,3.0177,0;.8674,-.4976,0;.8674,1.5126,0;.8508,6.2677,0;1.2108,7.6353,0;2.2184,5.9077,0;2.6069,2.5152,0;3.5001,6.8699,0;1.7146,6.7715,0;6.6704,8.5029,0;3.9115,9.7893,0;-.4372,2.762,0;-.4384,4.2614,0;5.4113,9.7989,0;2.162,4.2703,0;5.4284,7.1876,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.6003,8.5703,0;2.2663,9.3164,0;1.5603,9.2763,0;3.2201,3.45,0;3.7227,2.5854,0;3.9037,3.269,0;.8674,-.9976,0;.4166,6.5158,0;

Duplicates CHEMBL5187416_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p0.sdf

Formula	C₂₀H₂₂ClN₃O₃S₂
MW	451.99
InChIKey	HPHUGNQZKJGFHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
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	3.82
logP	5.6297
PSA	107.29
MR	126.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.63863
PM7_Total_Energy_ev	-4817.10788
PM7_Electronic_Energy_ev	-41551.19626
PM7_Dipole_Debye	5.68363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.175
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	402.77
PM7_COSMO_Volue_cubic_ang	512.99
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	8.175
PM7_Energy_Gap_ev	6.866
PM7_Global_Hardness_ev	3.433
PM7_Global_Softness_ev	0.29129041654529564
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.85825
PM7_Electrophilicity_ev	3.275060297116225
OPENEYE_Name	6-chloro-~{N}-(3-methoxy-4-piperazin-1-yl-phenyl)-3-methyl-benzothiophene-2-sulfonamide
SMILES	c1cc(cc2c1c(c(s2)S(=O)(=O)Nc3ccc(c(c3)OC)N4CCNCC4)C)Cl
Canonical_SMILES	COc1cc(ccc1N1CCNCC1)NS(=O)(=O)c1sc2c(c1C)ccc(c2)Cl
InChI	1/C20H22ClN3O3S2/c1-13-16-5-3-14(21)11-19(16)28-20(13)29(25,26)23-15-4-6-17(18(12-15)27-2)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
InChI_3D	1S/C20H22ClN3O3S2/c1-13-16-5-3-14(21)11-19(16)28-20(13)29(25,26)23-15-4-6-17(18(12-15)27-2)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
AuxInfo	1/0/N:19,20,4,3,1,2,15,16,17,18,6,5,8,13,10,7,9,11,12,14,29,21,23,22,24,25,26,27,28/E:(7,8)(9,10)(25,26)/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s7;s2;s3d5;s5d9;s6d7;s4d6;d8;;;s15;s16;s8;;s15s16;s9s17s18;s10;;;s11s20;s12s14;s14s23d24d25;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s23;/rC:4.1632,9.3572,0;-.0046,3.0126,0;-.0047,4.0127,0;5.1638,9.3645,0;1.7305,4.0177,0;5.1765,7.6195,0;3.6635,8.491,0;2.6793,8.2774,0;.8674,2.5126,0;.8585,4.5177,0;1.7394,3.0126,0;4.1708,7.6211,0;5.6705,8.4956,0;2.5784,7.2753,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.9333,8.9434,0;3.4714,3.0177,0;.8674,-.4976,0;.8674,1.5126,0;.8508,6.2677,0;1.2108,7.6353,0;2.2184,5.9077,0;2.6069,2.5152,0;3.5001,6.8699,0;1.7146,6.7715,0;6.6704,8.5029,0;3.9115,9.7893,0;-.4372,2.762,0;-.4384,4.2614,0;5.4113,9.7989,0;2.162,4.2703,0;5.4284,7.1876,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.6003,8.5703,0;2.2663,9.3164,0;1.5603,9.2763,0;3.2201,3.45,0;3.7227,2.5854,0;3.9037,3.269,0;.8674,-.9976,0;.4166,6.5158,0;
Duplicates	CHEMBL5187416_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p0.sdf