CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187416_p7 (2529327)

Formula C₂₀H₂₃ClN₃O₃S₂

MW 452.99

InChIKey HPHUGNQZKJGFHW-CQOVWNGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 5.8439

PSA 111.87

MR 127.728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.29043

PM7_Total_Energy_ev -4824.36301

PM7_Electronic_Energy_ev -42105.10307

PM7_Dipole_Debye 24.87213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.601

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 400.23

PM7_COSMO_Volue_cubic_ang 519.03

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 10.601

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -7.1815

PM7_Electronigativity_ev 7.1815

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 7.541152544231613

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

SMILES c1cc(cc2c1c(c(s2)S(=O)(=O)Nc3ccc(c(c3)OC)N4CC[NH2+]CC4)C)Cl

Canonical_SMILES COc1cc(ccc1N1CC[NH2+]CC1)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/p+1/fC20H23ClN3O3S2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCN+NNOOOSSClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.436,-8.3698,0;1.7394,-3.7527,0;1.7395,-4.7528,0;-3.9349,-9.2371,0;.0043,-4.7578,0;-2.4224,-10.1074,0;-2.436,-8.3614,0;-1.7655,-7.6099,0;.8674,-3.2527,0;.8763,-5.2578,0;-.0046,-3.7527,0;-1.9286,-9.2312,0;-3.4281,-10.1059,0;-.8436,-8.0154,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-1.9778,-6.6327,0;-1.7366,-3.7578,0;.8674,.5075,0;.8674,-1.5027,0;.884,-7.0078,0;.524,-8.3754,0;-.4836,-6.6478,0;-.8721,-3.2553,0;-.9445,-9.0174,0;.0202,-7.5116,0;-3.9268,-10.9727,0;-3.6881,-7.938,0;2.172,-3.5021,0;2.1732,-5.0015,0;-4.4349,-9.2386,0;-.4272,-5.0104,0;-2.1705,-10.5393,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.4892,-6.5265,0;-2.4664,-6.7389,0;-2.084,-6.1441,0;-1.4853,-4.1901,0;-1.9879,-3.3255,0;-2.1689,-4.0091,0;.5453,.8899,0;1.3182,-7.2559,0;1.1895,.8899,0;

Duplicates CHEMBL5187416_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p7.sdf

Formula	C₂₀H₂₃ClN₃O₃S₂
MW	452.99
InChIKey	HPHUGNQZKJGFHW-CQOVWNGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	5.8439
PSA	111.87
MR	127.728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.29043
PM7_Total_Energy_ev	-4824.36301
PM7_Electronic_Energy_ev	-42105.10307
PM7_Dipole_Debye	24.87213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.601
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	400.23
PM7_COSMO_Volue_cubic_ang	519.03
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	10.601
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-7.1815
PM7_Electronigativity_ev	7.1815
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	7.541152544231613
OPENEYE_Name	6-chloro-~{N}-(3-methoxy-4-piperazin-4-ium-1-yl-phenyl)-3-methyl-benzothiophene-2-sulfonamide
SMILES	c1cc(cc2c1c(c(s2)S(=O)(=O)Nc3ccc(c(c3)OC)N4CC[NH2+]CC4)C)Cl
Canonical_SMILES	COc1cc(ccc1N1CC[NH2+]CC1)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/p+1/fC20H23ClN3O3S2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCN+NNOOOSSClHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.436,-8.3698,0;1.7394,-3.7527,0;1.7395,-4.7528,0;-3.9349,-9.2371,0;.0043,-4.7578,0;-2.4224,-10.1074,0;-2.436,-8.3614,0;-1.7655,-7.6099,0;.8674,-3.2527,0;.8763,-5.2578,0;-.0046,-3.7527,0;-1.9286,-9.2312,0;-3.4281,-10.1059,0;-.8436,-8.0154,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-1.9778,-6.6327,0;-1.7366,-3.7578,0;.8674,.5075,0;.8674,-1.5027,0;.884,-7.0078,0;.524,-8.3754,0;-.4836,-6.6478,0;-.8721,-3.2553,0;-.9445,-9.0174,0;.0202,-7.5116,0;-3.9268,-10.9727,0;-3.6881,-7.938,0;2.172,-3.5021,0;2.1732,-5.0015,0;-4.4349,-9.2386,0;-.4272,-5.0104,0;-2.1705,-10.5393,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.4892,-6.5265,0;-2.4664,-6.7389,0;-2.084,-6.1441,0;-1.4853,-4.1901,0;-1.9879,-3.3255,0;-2.1689,-4.0091,0;.5453,.8899,0;1.3182,-7.2559,0;1.1895,.8899,0;
Duplicates	CHEMBL5187416_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187416_p7.sdf