CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186388_p7 (2528240)

Formula C₂₄H₂₆ClN₄O₄S

MW 502.01

InChIKey UWQPGRGXNALJQW-QPGDLREVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 4.7462

PSA 101.42

MR 139.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.90132

PM7_Total_Energy_ev -5660.77974

PM7_Electronic_Energy_ev -53474.7547

PM7_Dipole_Debye 13.32438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.294

PM7_LUMO_Energy_ev -4.153

PM7_COSMO_Area_square_ang 434.99

PM7_COSMO_Volue_cubic_ang 586.39

PM7_Electron_Affinity_ev 4.153

PM7_Ionization_Energy_ev 12.294

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -8.2235

PM7_Electronigativity_ev 8.2235

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 8.306836045940303

OPENEYE_Name ~{N}-[4-[[4-(5-chloropyridine-3-carbonyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(ccc1C[NH+]2CCN(CC2)C(=O)c3cc(cnc3)Cl)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cncc(c1)Cl

InChI 1/C24H25ClN4O4S/c1-33-22-6-8-23(9-7-22)34(31,32)27-21-4-2-18(3-5-21)17-28-10-12-29(13-11-28)24(30)19-14-20(25)16-26-15-19/h2-9,14-16,27H,10-13,17H2,1H3/p+1/fC24H26ClN4O4S/h28H/q+1

InChI_3D 1S/C24H25ClN4O4S/c1-33-22-6-8-23(9-7-22)34(31,32)27-21-4-2-18(3-5-21)17-28-10-12-29(13-11-28)24(30)19-14-20(25)16-26-15-19/h2-9,14-16,27H,10-13,17H2,1H3/p+1

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,8,21,22,19,20,9,10,11,24,13,12,17,14,15,16,18,34,25,28,27,26,29,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;d9s10;s1d2;s3d4;s5d6;s7d8;s9d11;s12;;;s19;s20;;s13;d10s11;s18s19s20;s21s22s24;s14;d18;;;s15s23;s16s28d30d31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s28;s27;/rC:.3811,-5.3107,0;-.9442,-6.4304,0;1.0298,-6.0785,0;-.2955,-7.1983,0;5.4352,-8.5951,0;5.1281,-6.8875,0;4.4459,-8.773,0;4.1388,-7.0654,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-.6026,-5.4905,0;.6948,-7.0262,0;5.7713,-7.6533,0;3.7926,-8.009,0;.8675,.4975,0;-2.3818,-.3797,0;-1.5122,-1.876,0;-3.247,-1.8786,0;-1.5107,-2.8811,0;-3.2455,-2.8837,0;7.0944,-6.5354,0;-1.248,-4.7267,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3774,-3.3899,0;1.8242,-8.363,0;-3.2485,.119,0;2.9854,-9.1702,0;2.6315,-7.2018,0;6.7555,-7.4763,0;2.8084,-8.186,0;1.7328,-.0038,0;.5498,-4.84,0;-1.4365,-6.5182,0;1.5217,-5.9886,0;-.4663,-7.6682,0;5.7584,-8.9766,0;5.2983,-6.4173,0;4.2778,-9.2439,0;3.8173,-6.6825,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3427,-1.4056,0;-1.0196,-1.9617,0;-3.7394,-1.9656,0;-3.4178,-1.4086,0;-1.0186,-2.7927,0;-1.3372,-3.3501,0;-3.4177,-3.3531,0;-3.7379,-2.7966,0;6.624,-6.366,0;7.5648,-6.7049,0;7.2638,-6.065,0;-1.6299,-5.0494,0;-.8661,-4.404,0;1.6548,-8.8334,0;-2.699,-3.7728,0;

Duplicates CHEMBL5186388_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p7.sdf

Formula	C₂₄H₂₆ClN₄O₄S
MW	502.01
InChIKey	UWQPGRGXNALJQW-QPGDLREVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	4.7462
PSA	101.42
MR	139.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.90132
PM7_Total_Energy_ev	-5660.77974
PM7_Electronic_Energy_ev	-53474.7547
PM7_Dipole_Debye	13.32438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.294
PM7_LUMO_Energy_ev	-4.153
PM7_COSMO_Area_square_ang	434.99
PM7_COSMO_Volue_cubic_ang	586.39
PM7_Electron_Affinity_ev	4.153
PM7_Ionization_Energy_ev	12.294
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-8.2235
PM7_Electronigativity_ev	8.2235
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	8.306836045940303
OPENEYE_Name	~{N}-[4-[[4-(5-chloropyridine-3-carbonyl)piperazin-1-ium-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)C(=O)c3cc(cnc3)Cl)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1cncc(c1)Cl
InChI	1/C24H25ClN4O4S/c1-33-22-6-8-23(9-7-22)34(31,32)27-21-4-2-18(3-5-21)17-28-10-12-29(13-11-28)24(30)19-14-20(25)16-26-15-19/h2-9,14-16,27H,10-13,17H2,1H3/p+1/fC24H26ClN4O4S/h28H/q+1
InChI_3D	1S/C24H25ClN4O4S/c1-33-22-6-8-23(9-7-22)34(31,32)27-21-4-2-18(3-5-21)17-28-10-12-29(13-11-28)24(30)19-14-20(25)16-26-15-19/h2-9,14-16,27H,10-13,17H2,1H3/p+1
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,8,21,22,19,20,9,10,11,24,13,12,17,14,15,16,18,34,25,28,27,26,29,30,31,32,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;d9s10;s1d2;s3d4;s5d6;s7d8;s9d11;s12;;;s19;s20;;s13;d10s11;s18s19s20;s21s22s24;s14;d18;;;s15s23;s16s28d30d31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s28;s27;/rC:.3811,-5.3107,0;-.9442,-6.4304,0;1.0298,-6.0785,0;-.2955,-7.1983,0;5.4352,-8.5951,0;5.1281,-6.8875,0;4.4459,-8.773,0;4.1388,-7.0654,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-.6026,-5.4905,0;.6948,-7.0262,0;5.7713,-7.6533,0;3.7926,-8.009,0;.8675,.4975,0;-2.3818,-.3797,0;-1.5122,-1.876,0;-3.247,-1.8786,0;-1.5107,-2.8811,0;-3.2455,-2.8837,0;7.0944,-6.5354,0;-1.248,-4.7267,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3774,-3.3899,0;1.8242,-8.363,0;-3.2485,.119,0;2.9854,-9.1702,0;2.6315,-7.2018,0;6.7555,-7.4763,0;2.8084,-8.186,0;1.7328,-.0038,0;.5498,-4.84,0;-1.4365,-6.5182,0;1.5217,-5.9886,0;-.4663,-7.6682,0;5.7584,-8.9766,0;5.2983,-6.4173,0;4.2778,-9.2439,0;3.8173,-6.6825,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3427,-1.4056,0;-1.0196,-1.9617,0;-3.7394,-1.9656,0;-3.4178,-1.4086,0;-1.0186,-2.7927,0;-1.3372,-3.3501,0;-3.4177,-3.3531,0;-3.7379,-2.7966,0;6.624,-6.366,0;7.5648,-6.7049,0;7.2638,-6.065,0;-1.6299,-5.0494,0;-.8661,-4.404,0;1.6548,-8.8334,0;-2.699,-3.7728,0;
Duplicates	CHEMBL5186388_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p7.sdf