CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186472 (2528324)

Formula C₂₅H₂₃ClN₆O₂

MW 474.95

InChIKey POXNPPFEWKTPBX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.7617

PSA 83.36

MR 138.802

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.53225

PM7_Total_Energy_ev -5354.44049

PM7_Electronic_Energy_ev -49464.76375

PM7_Dipole_Debye 3.66331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 441.11

PM7_COSMO_Volue_cubic_ang 554.22

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.037700604077523

OPENEYE_Name 3-chloro-~{N}-[2-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)piperazin-1-yl]phenyl]benzamide

SMILES c1ccc(c(c1)N2CCN(CC2)C(=O)Cn3cnc4c3nccc4)NC(=O)c5cccc(c5)Cl

Canonical_SMILES Clc1cccc(c1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)Cn1cnc2c1nccc2

InChI 1/C25H23ClN6O2/c26-19-6-3-5-18(15-19)25(34)29-20-7-1-2-9-22(20)30-11-13-31(14-12-30)23(33)16-32-17-28-21-8-4-10-27-24(21)32/h1-10,15,17H,11-14,16H2,(H,29,34)/f/h29H

InChI_3D 1S/C25H23ClN6O2/c26-19-6-3-5-18(15-19)25(34)29-20-7-1-2-9-22(20)30-11-13-31(14-12-30)23(33)16-32-17-28-21-8-4-10-27-24(21)32/h1-10,15,17H,11-14,16H2,(H,29,34)

AuxInfo 1/1/N:2,1,3,4,5,9,8,6,7,11,21,22,23,24,10,25,12,13,17,16,14,15,20,18,19,34,26,27,31,29,30,28,33,32/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;;s4;;s5d10;s6;d7;d8s15;d9s10;d14;s13;;;;s21;s22;s20;d11s18;d12s14;s12s18s25;s15s21s22;s20s23s24;s16s19;d19;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:9.6165,-3.6694,0;9.931,-4.6187,0;6.9001,-9.3063,0;;7.5639,-8.5583,0;.868,.5079,0;8.6383,-3.4615,0;9.2606,-5.3677,0;5.916,-9.1016,0;6.2693,-7.403,0;0,-1.0058,0;3.2858,-.5036,0;7.2534,-7.6077,0;1.736,0,0;7.9679,-4.2105,0;8.2756,-5.1673,0;5.5956,-8.1489,0;1.736,-1.0071,0;7.9204,-6.8626,0;3.3117,-3.2205,0;5.589,-4.5915,0;5.9498,-2.8946,0;4.6059,-4.3825,0;4.9667,-2.6856,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.2561,-3.8465,0;4.2899,-3.4285,0;7.6086,-5.9124,0;8.8992,-7.0677,0;2.6426,-3.9637,0;4.6165,-7.9452,0;9.95,-3.2969,0;10.4206,-4.7205,0;7.0574,-9.7809,0;-.4337,.2487,0;8.0534,-8.6601,0;.868,1.0079,0;8.4831,-2.9862,0;9.4179,-5.8423,0;5.5841,-9.4756,0;6.1141,-6.9277,0;-.4327,-1.2564,0;3.7858,-.5036,0;6.0135,-4.8557,0;5.4021,-5.0553,0;5.9677,-2.3949,0;6.4451,-2.826,0;4.5894,-4.8822,0;4.111,-4.4539,0;4.5437,-2.419,0;5.1549,-2.2224,0;2.5272,-2.424,0;3.4783,-2.115,0;7.1193,-5.8099,0;

Duplicates CHEMBL5186472

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186472.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186472.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186472.sdf

Formula	C₂₅H₂₃ClN₆O₂
MW	474.95
InChIKey	POXNPPFEWKTPBX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.7617
PSA	83.36
MR	138.802
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.53225
PM7_Total_Energy_ev	-5354.44049
PM7_Electronic_Energy_ev	-49464.76375
PM7_Dipole_Debye	3.66331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	441.11
PM7_COSMO_Volue_cubic_ang	554.22
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.037700604077523
OPENEYE_Name	3-chloro-~{N}-[2-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)piperazin-1-yl]phenyl]benzamide
SMILES	c1ccc(c(c1)N2CCN(CC2)C(=O)Cn3cnc4c3nccc4)NC(=O)c5cccc(c5)Cl
Canonical_SMILES	Clc1cccc(c1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)Cn1cnc2c1nccc2
InChI	1/C25H23ClN6O2/c26-19-6-3-5-18(15-19)25(34)29-20-7-1-2-9-22(20)30-11-13-31(14-12-30)23(33)16-32-17-28-21-8-4-10-27-24(21)32/h1-10,15,17H,11-14,16H2,(H,29,34)/f/h29H
InChI_3D	1S/C25H23ClN6O2/c26-19-6-3-5-18(15-19)25(34)29-20-7-1-2-9-22(20)30-11-13-31(14-12-30)23(33)16-32-17-28-21-8-4-10-27-24(21)32/h1-10,15,17H,11-14,16H2,(H,29,34)
AuxInfo	1/1/N:2,1,3,4,5,9,8,6,7,11,21,22,23,24,10,25,12,13,17,16,14,15,20,18,19,34,26,27,31,29,30,28,33,32/E:(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;;s4;;s5d10;s6;d7;d8s15;d9s10;d14;s13;;;;s21;s22;s20;d11s18;d12s14;s12s18s25;s15s21s22;s20s23s24;s16s19;d19;d20;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;/rC:9.6165,-3.6694,0;9.931,-4.6187,0;6.9001,-9.3063,0;;7.5639,-8.5583,0;.868,.5079,0;8.6383,-3.4615,0;9.2606,-5.3677,0;5.916,-9.1016,0;6.2693,-7.403,0;0,-1.0058,0;3.2858,-.5036,0;7.2534,-7.6077,0;1.736,0,0;7.9679,-4.2105,0;8.2756,-5.1673,0;5.5956,-8.1489,0;1.736,-1.0071,0;7.9204,-6.8626,0;3.3117,-3.2205,0;5.589,-4.5915,0;5.9498,-2.8946,0;4.6059,-4.3825,0;4.9667,-2.6856,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;6.2561,-3.8465,0;4.2899,-3.4285,0;7.6086,-5.9124,0;8.8992,-7.0677,0;2.6426,-3.9637,0;4.6165,-7.9452,0;9.95,-3.2969,0;10.4206,-4.7205,0;7.0574,-9.7809,0;-.4337,.2487,0;8.0534,-8.6601,0;.868,1.0079,0;8.4831,-2.9862,0;9.4179,-5.8423,0;5.5841,-9.4756,0;6.1141,-6.9277,0;-.4327,-1.2564,0;3.7858,-.5036,0;6.0135,-4.8557,0;5.4021,-5.0553,0;5.9677,-2.3949,0;6.4451,-2.826,0;4.5894,-4.8822,0;4.111,-4.4539,0;4.5437,-2.419,0;5.1549,-2.2224,0;2.5272,-2.424,0;3.4783,-2.115,0;7.1193,-5.8099,0;
Duplicates	CHEMBL5186472
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186472.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186472.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186472.sdf