CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186388_p0 (2528239)

Formula C₂₄H₂₅ClN₄O₄S

MW 501

InChIKey UWQPGRGXNALJQW-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 2.45

logP 4.532

PSA 100.22

MR 138.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.24203

PM7_Total_Energy_ev -5653.69828

PM7_Electronic_Energy_ev -51817.37874

PM7_Dipole_Debye 3.43998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 442.19

PM7_COSMO_Volue_cubic_ang 589.33

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.406506199376947

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

SMILES c1cc(ccc1CN2CCN(CC2)C(=O)c3cc(cnc3)Cl)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(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

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

AuxInfo 1/0/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)/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2413,-5.8887,0;-1.5063,-5.8861,0;-3.2398,-6.8939,0;-1.5048,-6.8913,0;-4.9739,-11.6618,0;-5.8436,-10.1605,0;-4.1041,-11.1579,0;-4.9738,-9.6566,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-2.3745,-5.3899,0;-2.3716,-7.4003,0;-5.8392,-11.1605,0;-4.0996,-10.1528,0;.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;-7.5713,-11.163,0;-2.376,-4.3899,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3774,-3.3899,0;-2.369,-9.1503,0;-3.2485,.119,0;-2.7331,-10.5168,0;-3.7356,-8.7862,0;-6.7045,-11.6618,0;-3.2343,-9.6515,0;1.7328,-.0038,0;-3.6743,-5.6387,0;-1.074,-5.6349,0;-3.6732,-7.1432,0;-1.0707,-7.1394,0;-4.9739,-12.1618,0;-6.2773,-9.9118,0;-3.6715,-11.4086,0;-4.976,-9.1566,0;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;-7.3219,-10.7297,0;-7.8207,-11.5964,0;-8.0047,-10.9137,0;-2.876,-4.3906,0;-1.876,-4.3892,0;-1.9357,-9.3997,0;

Duplicates CHEMBL5186388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p0.sdf

Formula	C₂₄H₂₅ClN₄O₄S
MW	501
InChIKey	UWQPGRGXNALJQW-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	2.45
logP	4.532
PSA	100.22
MR	138.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.24203
PM7_Total_Energy_ev	-5653.69828
PM7_Electronic_Energy_ev	-51817.37874
PM7_Dipole_Debye	3.43998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	442.19
PM7_COSMO_Volue_cubic_ang	589.33
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.406506199376947
OPENEYE_Name	~{N}-[4-[[4-(5-chloropyridine-3-carbonyl)piperazin-1-yl]methyl]phenyl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1CN2CCN(CC2)C(=O)c3cc(cnc3)Cl)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(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
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
AuxInfo	1/0/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)/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2413,-5.8887,0;-1.5063,-5.8861,0;-3.2398,-6.8939,0;-1.5048,-6.8913,0;-4.9739,-11.6618,0;-5.8436,-10.1605,0;-4.1041,-11.1579,0;-4.9738,-9.6566,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;-2.3745,-5.3899,0;-2.3716,-7.4003,0;-5.8392,-11.1605,0;-4.0996,-10.1528,0;.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;-7.5713,-11.163,0;-2.376,-4.3899,0;0,2.0104,0;-2.3803,-1.3797,0;-2.3774,-3.3899,0;-2.369,-9.1503,0;-3.2485,.119,0;-2.7331,-10.5168,0;-3.7356,-8.7862,0;-6.7045,-11.6618,0;-3.2343,-9.6515,0;1.7328,-.0038,0;-3.6743,-5.6387,0;-1.074,-5.6349,0;-3.6732,-7.1432,0;-1.0707,-7.1394,0;-4.9739,-12.1618,0;-6.2773,-9.9118,0;-3.6715,-11.4086,0;-4.976,-9.1566,0;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;-7.3219,-10.7297,0;-7.8207,-11.5964,0;-8.0047,-10.9137,0;-2.876,-4.3906,0;-1.876,-4.3892,0;-1.9357,-9.3997,0;
Duplicates	CHEMBL5186388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186388_p0.sdf