CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194318 (2536923)

Formula C₂₅H₂₆ClN₃O₃S

MW 484.01

InChIKey BEGXAFVOFAPERU-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.76

logP 6.3306

PSA 86.89

MR 136.478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.8493

PM7_Total_Energy_ev -5309.70075

PM7_Electronic_Energy_ev -46673.64781

PM7_Dipole_Debye 8.28274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 462.02

PM7_COSMO_Volue_cubic_ang 563.3

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 2.6988538358008074

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CCC(CC2)Nc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)NC1CCN(CC1)C(=O)c1cccc(c1)Cl

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

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

AuxInfo 1/0/N:25,1,2,11,3,4,5,6,7,8,9,10,20,21,22,23,12,14,13,18,15,24,16,17,19,33,27,28,26,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;s1;;s2d12;s3d4;s5d6;s7d8;s9d10;d11s12;s13;;;s20;s21;s20s21;s14;s19s22s23;s15s24;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;s25;s25;s25;s27;s28;/rC:2.3809,5.3892,0;1.517,4.8854,0;1.0815,-9.0636,0;2.4116,-7.9496,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.4361,-8.2929,0;1.7662,-7.179,0;3.2521,4.8879,0;2.3868,3.3841,0;1.5155,3.8854,0;2.066,-8.888,0;.7807,-2.281,0;.0912,-4.1695,0;.7752,-7.3467,0;3.2595,3.8828,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.708,-9.6547,0;0,2.0104,0;1.1236,-1.3417,0;-.5089,-5.8134,0;-.866,3.5104,0;-.6335,-7.2221,0;.8998,-5.938,0;.1331,-6.5801,0;4.1263,3.384,0;2.3794,5.8892,0;1.0836,5.1348,0;.9107,-9.5335,0;2.9042,-7.864,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.0562,-8.3807,0;1.9391,-6.7098,0;3.684,5.1398,0;2.3861,2.8841,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.3247,-9.9757,0;3.0913,-9.3337,0;3.029,-10.038,0;1.6161,-1.2553,0;-1.0014,-5.8997,0;

Duplicates CHEMBL5194318

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194318.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194318.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194318.sdf

Formula	C₂₅H₂₆ClN₃O₃S
MW	484.01
InChIKey	BEGXAFVOFAPERU-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.76
logP	6.3306
PSA	86.89
MR	136.478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.8493
PM7_Total_Energy_ev	-5309.70075
PM7_Electronic_Energy_ev	-46673.64781
PM7_Dipole_Debye	8.28274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	462.02
PM7_COSMO_Volue_cubic_ang	563.3
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	2.6988538358008074
OPENEYE_Name	~{N}-[4-[[1-(3-chlorobenzoyl)-4-piperidyl]amino]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCC(CC2)Nc3ccc(cc3)NS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)NC1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C25H26ClN3O3S/c1-18-5-11-24(12-6-18)33(31,32)28-23-9-7-21(8-10-23)27-22-13-15-29(16-14-22)25(30)19-3-2-4-20(26)17-19/h2-12,17,22,27-28H,13-16H2,1H3
InChI_3D	1S/C25H26ClN3O3S/c1-18-5-11-24(12-6-18)33(31,32)28-23-9-7-21(8-10-23)27-22-13-15-29(16-14-22)25(30)19-3-2-4-20(26)17-19/h2-12,17,22,27-28H,13-16H2,1H3
AuxInfo	1/0/N:25,1,2,11,3,4,5,6,7,8,9,10,20,21,22,23,12,14,13,18,15,24,16,17,19,33,27,28,26,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(31,32)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;s6;d3;s4;s1;;s2d12;s3d4;s5d6;s7d8;s9d10;d11s12;s13;;;s20;s21;s20s21;s14;s19s22s23;s15s24;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;s25;s25;s25;s27;s28;/rC:2.3809,5.3892,0;1.517,4.8854,0;1.0815,-9.0636,0;2.4116,-7.9496,0;1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.4361,-8.2929,0;1.7662,-7.179,0;3.2521,4.8879,0;2.3868,3.3841,0;1.5155,3.8854,0;2.066,-8.888,0;.7807,-2.281,0;.0912,-4.1695,0;.7752,-7.3467,0;3.2595,3.8828,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.708,-9.6547,0;0,2.0104,0;1.1236,-1.3417,0;-.5089,-5.8134,0;-.866,3.5104,0;-.6335,-7.2221,0;.8998,-5.938,0;.1331,-6.5801,0;4.1263,3.384,0;2.3794,5.8892,0;1.0836,5.1348,0;.9107,-9.5335,0;2.9042,-7.864,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-.0562,-8.3807,0;1.9391,-6.7098,0;3.684,5.1398,0;2.3861,2.8841,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.3247,-9.9757,0;3.0913,-9.3337,0;3.029,-10.038,0;1.6161,-1.2553,0;-1.0014,-5.8997,0;
Duplicates	CHEMBL5194318
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194318.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194318.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194318.sdf