CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187467_p0 (2529389)

Formula C₂₅H₂₆ClN₃O₃S

MW 484.01

InChIKey ZFZPMMQEZSRAIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.4368

PSA 78.1

MR 138.949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.18398

PM7_Total_Energy_ev -5309.23271

PM7_Electronic_Energy_ev -47544.71766

PM7_Dipole_Debye 4.98893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 456.51

PM7_COSMO_Volue_cubic_ang 574.16

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.8969135802469137

OPENEYE_Name ~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3

InChI_3D 1S/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3

AuxInfo 1/0/N:24,1,2,11,5,6,3,4,7,8,9,10,22,23,20,21,12,25,14,15,13,18,16,17,19,33,28,27,26,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2d12;s5d6;s3d4;s7d8;s9d10;d11s12;s13;;;s20;s21;s14;s15;s19s20s21;s22s23s25;s16;d19;;;s17s28d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.0001,4.0101,0;1.7349,4.0101,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-.0001,5.0153,0;1.7349,5.0153,0;-.8706,9.2781,0;-1.7381,7.7756,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-2.6057,9.2782,0;.8674,3.5126,0;.8674,5.523,0;-.8646,8.273,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.4717,9.7782,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;.0014,7.773,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.4327,3.7595,0;2.1676,3.7595,0;-1.7418,10.2807,0;-3.042,8.0288,0;-.4338,5.264,0;2.1686,5.264,0;-.4383,9.5294,0;-1.7396,7.2756,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.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;-3.7217,9.3452,0;-3.2217,10.2112,0;-3.9047,10.0282,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5187467_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p0.sdf

Formula	C₂₅H₂₆ClN₃O₃S
MW	484.01
InChIKey	ZFZPMMQEZSRAIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.4368
PSA	78.1
MR	138.949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.18398
PM7_Total_Energy_ev	-5309.23271
PM7_Electronic_Energy_ev	-47544.71766
PM7_Dipole_Debye	4.98893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	456.51
PM7_COSMO_Volue_cubic_ang	574.16
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.8969135802469137
OPENEYE_Name	~{N}-[4-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3
InChI_3D	1S/C25H26ClN3O3S/c1-19-5-11-24(12-6-19)33(31,32)27-23-9-7-20(8-10-23)18-28-13-15-29(16-14-28)25(30)21-3-2-4-22(26)17-21/h2-12,17,27H,13-16,18H2,1H3
AuxInfo	1/0/N:24,1,2,11,5,6,3,4,7,8,9,10,22,23,20,21,12,25,14,15,13,18,16,17,19,33,28,27,26,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;;s2d12;s5d6;s3d4;s7d8;s9d10;d11s12;s13;;;s20;s21;s14;s15;s19s20s21;s22s23s25;s16;d19;;;s17s28d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s28;/rC:-1.5135,-3.8764,0;-.6496,-3.3726,0;-.0001,4.0101,0;1.7349,4.0101,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-.0001,5.0153,0;1.7349,5.0153,0;-.8706,9.2781,0;-1.7381,7.7756,0;-2.3847,-3.3751,0;-1.5194,-1.8713,0;-.6481,-2.3726,0;-2.6057,9.2782,0;.8674,3.5126,0;.8674,5.523,0;-.8646,8.273,0;-2.3921,-2.37,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.4717,9.7782,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;.0014,7.773,0;-3.2589,-1.8712,0;-1.512,-4.3764,0;-.2162,-3.622,0;-.4327,3.7595,0;2.1676,3.7595,0;-1.7418,10.2807,0;-3.042,8.0288,0;-.4338,5.264,0;2.1686,5.264,0;-.4383,9.5294,0;-1.7396,7.2756,0;-2.8166,-3.627,0;-1.5187,-1.3713,0;-.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;-3.7217,9.3452,0;-3.2217,10.2112,0;-3.9047,10.0282,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5187467_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187467_p0.sdf