CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195080_p0 (2537748)

Formula C₂₃H₂₄ClN₅O₄S

MW 501.99

InChIKey MMPNWIGFLRXXFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.78

logP 3.927

PSA 113.11

MR 136.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.6924

PM7_Total_Energy_ev -5703.28293

PM7_Electronic_Energy_ev -52081.46932

PM7_Dipole_Debye 1.40156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 441.6

PM7_COSMO_Volue_cubic_ang 582.03

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.1252549037413733

OPENEYE_Name ~{N}-[2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]pyrimidin-5-yl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ncc(cn3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1cnc(nc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3

InChI_3D 1S/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3

AuxInfo 1/0/N:22,1,2,7,3,4,5,6,20,21,18,19,8,9,10,23,11,15,12,13,14,16,17,34,24,25,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(14,15)(25,26)(31,32)/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;d9s10;s3d4;s5d6;d7s8;;s11;;;s18;s19;;s16;s9d16;d10s16;s17s18s19;s20s21s23;s12;d17;;;s13s22;s14s28d30d31;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;/rC:9.329,2.6158,0;8.4622,3.1145,0;-4.9917,.1233,0;-4.1263,1.627,0;-4.1205,-.3781,0;-3.2551,1.1256,0;9.3275,1.6106,0;7.5925,1.6131,0;0,1.0051,0;.8674,-.4976,0;7.594,2.6183,0;;-4.9902,1.1233,0;-3.2478,.1205,0;8.4593,1.1041,0;1.7348,1.0051,0;6.081,3.4977,0;5.2134,2.0002,0;4.3503,3.505,0;4.3415,1.5001,0;3.4784,3.005,0;-5.8583,2.6221,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;5.2135,3.0002,0;3.4697,2.0001,0;-1.5143,-.8771,0;6.0839,4.4976,0;-2.8799,-1.245,0;-1.8822,.4884,0;-5.8569,1.6221,0;-2.381,-.3783,0;8.4579,.1041,0;9.762,2.8658,0;8.4629,3.6145,0;-5.4248,-.1267,0;-4.1277,2.127,0;-4.1213,-.8781,0;-2.8232,1.3775,0;9.7609,1.3612,0;7.1584,1.365,0;-.4337,1.2538,0;.8674,-.9976,0;5.7059,2.0865,0;5.3835,1.53,0;4.0304,3.8893,0;4.6735,3.8865,0;4.6625,1.1168,0;4.0205,1.1168,0;2.9855,2.9215,0;3.3097,3.4757,0;-5.3583,2.6228,0;-6.3583,2.6214,0;-5.859,3.1221,0;2.3535,1.9363,0;2.851,1.0689,0;-1.5136,-1.3771,0;

Duplicates CHEMBL5195080_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p0.sdf

Formula	C₂₃H₂₄ClN₅O₄S
MW	501.99
InChIKey	MMPNWIGFLRXXFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.78
logP	3.927
PSA	113.11
MR	136.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.6924
PM7_Total_Energy_ev	-5703.28293
PM7_Electronic_Energy_ev	-52081.46932
PM7_Dipole_Debye	1.40156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	441.6
PM7_COSMO_Volue_cubic_ang	582.03
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.1252549037413733
OPENEYE_Name	~{N}-[2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]pyrimidin-5-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)Cc3ncc(cn3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1cnc(nc1)CN1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3
InChI_3D	1S/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3
AuxInfo	1/0/N:22,1,2,7,3,4,5,6,20,21,18,19,8,9,10,23,11,15,12,13,14,16,17,34,24,25,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(14,15)(25,26)(31,32)/CRV:34.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;d9s10;s3d4;s5d6;d7s8;;s11;;;s18;s19;;s16;s9d16;d10s16;s17s18s19;s20s21s23;s12;d17;;;s13s22;s14s28d30d31;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;/rC:9.329,2.6158,0;8.4622,3.1145,0;-4.9917,.1233,0;-4.1263,1.627,0;-4.1205,-.3781,0;-3.2551,1.1256,0;9.3275,1.6106,0;7.5925,1.6131,0;0,1.0051,0;.8674,-.4976,0;7.594,2.6183,0;;-4.9902,1.1233,0;-3.2478,.1205,0;8.4593,1.1041,0;1.7348,1.0051,0;6.081,3.4977,0;5.2134,2.0002,0;4.3503,3.505,0;4.3415,1.5001,0;3.4784,3.005,0;-5.8583,2.6221,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;5.2135,3.0002,0;3.4697,2.0001,0;-1.5143,-.8771,0;6.0839,4.4976,0;-2.8799,-1.245,0;-1.8822,.4884,0;-5.8569,1.6221,0;-2.381,-.3783,0;8.4579,.1041,0;9.762,2.8658,0;8.4629,3.6145,0;-5.4248,-.1267,0;-4.1277,2.127,0;-4.1213,-.8781,0;-2.8232,1.3775,0;9.7609,1.3612,0;7.1584,1.365,0;-.4337,1.2538,0;.8674,-.9976,0;5.7059,2.0865,0;5.3835,1.53,0;4.0304,3.8893,0;4.6735,3.8865,0;4.6625,1.1168,0;4.0205,1.1168,0;2.9855,2.9215,0;3.3097,3.4757,0;-5.3583,2.6228,0;-6.3583,2.6214,0;-5.859,3.1221,0;2.3535,1.9363,0;2.851,1.0689,0;-1.5136,-1.3771,0;
Duplicates	CHEMBL5195080_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p0.sdf