CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197401_p7 (2540271)

Formula C₂₄H₂₆ClN₄O₄S

MW 502.01

InChIKey RIDXJYDMZVRHHD-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 2.39

logP 4.7462

PSA 101.42

MR 139.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.46841

PM7_Total_Energy_ev -5660.80397

PM7_Electronic_Energy_ev -52310.67279

PM7_Dipole_Debye 7.58555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.201

PM7_LUMO_Energy_ev -4.309

PM7_COSMO_Area_square_ang 450.45

PM7_COSMO_Volue_cubic_ang 582.2

PM7_Electron_Affinity_ev 4.309

PM7_Ionization_Energy_ev 12.201

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -8.255

PM7_Electronigativity_ev 8.255

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 8.634696528129751

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

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cn3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(nc1)C[NH+]1CCN(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/p+1/fC24H26ClN4O4S/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.865,8.7494,0;-3.5037,7.9799,0;;5.8592,.6204,0;4.9939,2.1242,0;4.988,.1191,0;4.1227,1.6229,0;-1.8747,8.5773,0;-.8675,.4975,0;-2.1717,6.8679,0;.8675,1.5027,0;-3.1621,7.04,0;.8675,.4975,0;5.8578,1.6205,0;4.1153,.6178,0;-1.523,7.6357,0;-.8675,1.5027,0;-4.2856,5.6983,0;-2.9571,4.589,0;-4.5867,3.994,0;-2.6124,3.6449,0;-4.242,3.0499,0;6.726,3.1192,0;-1.735,2.0001,0;0,2.0104,0;-3.9426,4.7589,0;-3.2531,2.8707,0;2.3818,-.3797,0;-5.2705,5.8709,0;3.7473,-.7477,0;2.7498,.9858,0;6.7245,2.1192,0;3.2485,.119,0;-.5377,7.4645,0;-3.0379,9.2186,0;-3.9963,8.0655,0;0,-.5,0;6.2923,.3704,0;4.9954,2.6242,0;4.9887,-.3809,0;3.6908,1.8748,0;-1.5553,8.962,0;-1.3001,.2469,0;-2.0009,6.398,0;1.3012,1.7514,0;-2.9586,5.089,0;-2.4649,4.6768,0;-5.0197,3.744,0;-4.9078,4.3773,0;-2.1801,3.8962,0;-2.2891,3.2634,0;-4.2434,2.5499,0;-4.7344,2.9635,0;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;-3.4246,2.401,0;

Duplicates CHEMBL5197401_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p7.sdf

Formula	C₂₄H₂₆ClN₄O₄S
MW	502.01
InChIKey	RIDXJYDMZVRHHD-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	2.39
logP	4.7462
PSA	101.42
MR	139.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.46841
PM7_Total_Energy_ev	-5660.80397
PM7_Electronic_Energy_ev	-52310.67279
PM7_Dipole_Debye	7.58555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.201
PM7_LUMO_Energy_ev	-4.309
PM7_COSMO_Area_square_ang	450.45
PM7_COSMO_Volue_cubic_ang	582.2
PM7_Electron_Affinity_ev	4.309
PM7_Ionization_Energy_ev	12.201
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-8.255
PM7_Electronigativity_ev	8.255
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	8.634696528129751
OPENEYE_Name	~{N}-[6-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]-3-pyridyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cn3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(nc1)C[NH+]1CCN(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/p+1/fC24H26ClN4O4S/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.865,8.7494,0;-3.5037,7.9799,0;;5.8592,.6204,0;4.9939,2.1242,0;4.988,.1191,0;4.1227,1.6229,0;-1.8747,8.5773,0;-.8675,.4975,0;-2.1717,6.8679,0;.8675,1.5027,0;-3.1621,7.04,0;.8675,.4975,0;5.8578,1.6205,0;4.1153,.6178,0;-1.523,7.6357,0;-.8675,1.5027,0;-4.2856,5.6983,0;-2.9571,4.589,0;-4.5867,3.994,0;-2.6124,3.6449,0;-4.242,3.0499,0;6.726,3.1192,0;-1.735,2.0001,0;0,2.0104,0;-3.9426,4.7589,0;-3.2531,2.8707,0;2.3818,-.3797,0;-5.2705,5.8709,0;3.7473,-.7477,0;2.7498,.9858,0;6.7245,2.1192,0;3.2485,.119,0;-.5377,7.4645,0;-3.0379,9.2186,0;-3.9963,8.0655,0;0,-.5,0;6.2923,.3704,0;4.9954,2.6242,0;4.9887,-.3809,0;3.6908,1.8748,0;-1.5553,8.962,0;-1.3001,.2469,0;-2.0009,6.398,0;1.3012,1.7514,0;-2.9586,5.089,0;-2.4649,4.6768,0;-5.0197,3.744,0;-4.9078,4.3773,0;-2.1801,3.8962,0;-2.2891,3.2634,0;-4.2434,2.5499,0;-4.7344,2.9635,0;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;-3.4246,2.401,0;
Duplicates	CHEMBL5197401_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197401_p7.sdf