CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197401_p0 (2540270)

Formula C₂₄H₂₅ClN₄O₄S

MW 501

InChIKey RIDXJYDMZVRHHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.39

logP 4.532

PSA 100.22

MR 138.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.835

PM7_Total_Energy_ev -5653.7198

PM7_Electronic_Energy_ev -50895.04802

PM7_Dipole_Debye 4.9393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 455.85

PM7_COSMO_Volue_cubic_ang 578.01

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.9573013330215154

OPENEYE_Name ~{N}-[6-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-3-pyridyl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cn3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(nc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl

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

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

AuxInfo 1/0/N:23,1,2,8,3,9,4,5,6,7,21,22,19,20,10,11,24,12,16,13,17,14,15,18,34,25,28,27,26,29,30,31,32,33/E:(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d10;s3d11;s4d5;s6d7;d8s10;s9;s12;;;s19;s20;;s17;s11d17;s18s19s20;s21s22s24;s13;d18;;;s14s23;s15s28d30d31;s16;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;/rC:-6.0931,7.2437,0;-6.0858,6.2437,0;;5.8592,.6204,0;4.9939,2.1242,0;4.988,.1191,0;4.1227,1.6229,0;-5.2248,7.7501,0;-.8675,.4975,0;-4.3507,6.2514,0;.8675,1.5027,0;-5.219,5.745,0;.8675,.4975,0;5.8578,1.6205,0;4.1153,.6178,0;-4.3492,7.2565,0;-.8675,1.5027,0;-5.2138,3.995,0;-3.4832,4.0025,0;-4.3462,2.4976,0;-2.6113,3.5025,0;-3.4742,1.9976,0;6.726,3.1192,0;-1.735,2.0001,0;0,2.0104,0;-4.3463,3.4975,0;-2.6025,2.4976,0;2.3818,-.3797,0;-6.0784,3.4924,0;3.7473,-.7477,0;2.7498,.9858,0;6.7245,2.1192,0;3.2485,.119,0;-3.4854,7.7604,0;-6.5276,7.4912,0;-6.5177,5.9918,0;0,-.5,0;6.2923,.3704,0;4.9954,2.6242,0;4.9887,-.3809,0;3.6908,1.8748,0;-5.2285,8.2501,0;-1.3001,.2469,0;-3.9173,6.002,0;1.3012,1.7514,0;-3.8064,4.384,0;-3.1633,4.3867,0;-4.5162,2.0274,0;-4.8387,2.5838,0;-2.4425,3.9732,0;-2.1183,3.419,0;-3.1532,1.6143,0;-3.7952,1.6142,0;6.226,3.1199,0;7.226,3.1185,0;6.7267,3.6192,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.381,-.8797,0;

Duplicates CHEMBL5197401_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p0.sdf

Formula	C₂₄H₂₅ClN₄O₄S
MW	501
InChIKey	RIDXJYDMZVRHHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.39
logP	4.532
PSA	100.22
MR	138.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.835
PM7_Total_Energy_ev	-5653.7198
PM7_Electronic_Energy_ev	-50895.04802
PM7_Dipole_Debye	4.9393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	455.85
PM7_COSMO_Volue_cubic_ang	578.01
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.9573013330215154
OPENEYE_Name	~{N}-[6-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-3-pyridyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ccc(cn3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(nc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C24H25ClN4O4S/c1-33-22-7-9-23(10-8-22)34(31,32)27-20-5-6-21(26-16-20)17-28-11-13-29(14-12-28)24(30)18-3-2-4-19(25)15-18/h2-10,15-16,27H,11-14,17H2,1H3
InChI_3D	1S/C24H25ClN4O4S/c1-33-22-7-9-23(10-8-22)34(31,32)27-20-5-6-21(26-16-20)17-28-11-13-29(14-12-28)24(30)18-3-2-4-19(25)15-18/h2-10,15-16,27H,11-14,17H2,1H3
AuxInfo	1/0/N:23,1,2,8,3,9,4,5,6,7,21,22,19,20,10,11,24,12,16,13,17,14,15,18,34,25,28,27,26,29,30,31,32,33/E:(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;;s2d10;s3d11;s4d5;s6d7;d8s10;s9;s12;;;s19;s20;;s17;s11d17;s18s19s20;s21s22s24;s13;d18;;;s14s23;s15s28d30d31;s16;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;/rC:-6.0931,7.2437,0;-6.0858,6.2437,0;;5.8592,.6204,0;4.9939,2.1242,0;4.988,.1191,0;4.1227,1.6229,0;-5.2248,7.7501,0;-.8675,.4975,0;-4.3507,6.2514,0;.8675,1.5027,0;-5.219,5.745,0;.8675,.4975,0;5.8578,1.6205,0;4.1153,.6178,0;-4.3492,7.2565,0;-.8675,1.5027,0;-5.2138,3.995,0;-3.4832,4.0025,0;-4.3462,2.4976,0;-2.6113,3.5025,0;-3.4742,1.9976,0;6.726,3.1192,0;-1.735,2.0001,0;0,2.0104,0;-4.3463,3.4975,0;-2.6025,2.4976,0;2.3818,-.3797,0;-6.0784,3.4924,0;3.7473,-.7477,0;2.7498,.9858,0;6.7245,2.1192,0;3.2485,.119,0;-3.4854,7.7604,0;-6.5276,7.4912,0;-6.5177,5.9918,0;0,-.5,0;6.2923,.3704,0;4.9954,2.6242,0;4.9887,-.3809,0;3.6908,1.8748,0;-5.2285,8.2501,0;-1.3001,.2469,0;-3.9173,6.002,0;1.3012,1.7514,0;-3.8064,4.384,0;-3.1633,4.3867,0;-4.5162,2.0274,0;-4.8387,2.5838,0;-2.4425,3.9732,0;-2.1183,3.419,0;-3.1532,1.6143,0;-3.7952,1.6142,0;6.226,3.1199,0;7.226,3.1185,0;6.7267,3.6192,0;-1.9837,1.5664,0;-1.4863,2.4339,0;2.381,-.8797,0;
Duplicates	CHEMBL5197401_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p0.sdf