CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190685 (2532932)

Formula C₂₃H₂₃ClFN₅O

MW 439.92

InChIKey CNUXDQSBCWCKMN-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 5.3348

PSA 70.15

MR 124.456

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.90741

PM7_Total_Energy_ev -5094.06903

PM7_Electronic_Energy_ev -44008.02612

PM7_Dipole_Debye 4.64369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 422.3

PM7_COSMO_Volue_cubic_ang 518.86

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 2.8692629272840273

OPENEYE_Name [3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-(1-piperidyl)methanone

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCCCC4

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)C(=O)N1CCCCC1

InChI 1/C23H23ClFN5O/c24-20-15-27-23(29-21(20)26-14-16-6-4-8-18(25)12-16)28-19-9-5-7-17(13-19)22(31)30-10-2-1-3-11-30/h4-9,12-13,15H,1-3,10-11,14H2,(H2,26,27,28,29)/f/h26,28H

InChI_3D 1S/C23H23ClFN5O/c24-20-15-27-23(29-21(20)26-14-16-6-4-8-18(25)12-16)28-19-9-5-7-17(13-19)22(31)30-10-2-1-3-11-30/h4-9,12-13,15H,1-3,10-11,14H2,(H2,26,27,28,29)

AuxInfo 1/1/N:18,19,20,2,1,4,3,6,5,21,22,8,7,23,9,11,10,13,12,14,15,17,16,31,30,28,24,27,25,26,29/E:(2,3)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;s18;s18;s19;s20;s11;s9d16;d15s16;s17s21s22;s12s16;s15s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;6.7301,1.8583,0;6.7432,4.8687,0;7.6085,4.3674,0;5.8735,4.3749,0;7.6041,3.3622,0;5.8692,3.3697,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.7345,2.8583,0;2.6023,1.5026,0;.8674,-1.4976,0;7.594,1.3545,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;6.4238,5.2534,0;7.0659,5.2506,0;7.7807,4.8368,0;8.1006,4.2789,0;5.3807,4.2907,0;5.7055,4.8458,0;8.0968,3.4479,0;7.775,2.8923,0;5.6943,2.9013,0;5.3773,3.4597,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;

Duplicates CHEMBL5190685

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190685.sdf

Formula	C₂₃H₂₃ClFN₅O
MW	439.92
InChIKey	CNUXDQSBCWCKMN-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	5.3348
PSA	70.15
MR	124.456
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.90741
PM7_Total_Energy_ev	-5094.06903
PM7_Electronic_Energy_ev	-44008.02612
PM7_Dipole_Debye	4.64369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	422.3
PM7_COSMO_Volue_cubic_ang	518.86
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	2.8692629272840273
OPENEYE_Name	[3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-(1-piperidyl)methanone
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCCCC4
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)C(=O)N1CCCCC1
InChI	1/C23H23ClFN5O/c24-20-15-27-23(29-21(20)26-14-16-6-4-8-18(25)12-16)28-19-9-5-7-17(13-19)22(31)30-10-2-1-3-11-30/h4-9,12-13,15H,1-3,10-11,14H2,(H2,26,27,28,29)/f/h26,28H
InChI_3D	1S/C23H23ClFN5O/c24-20-15-27-23(29-21(20)26-14-16-6-4-8-18(25)12-16)28-19-9-5-7-17(13-19)22(31)30-10-2-1-3-11-30/h4-9,12-13,15H,1-3,10-11,14H2,(H2,26,27,28,29)
AuxInfo	1/1/N:18,19,20,2,1,4,3,6,5,21,22,8,7,23,9,11,10,13,12,14,15,17,16,31,30,28,24,27,25,26,29/E:(2,3)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;s18;s18;s19;s20;s11;s9d16;d15s16;s17s21s22;s12s16;s15s23;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;6.7301,1.8583,0;6.7432,4.8687,0;7.6085,4.3674,0;5.8735,4.3749,0;7.6041,3.3622,0;5.8692,3.3697,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.7345,2.8583,0;2.6023,1.5026,0;.8674,-1.4976,0;7.594,1.3545,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;6.4238,5.2534,0;7.0659,5.2506,0;7.7807,4.8368,0;8.1006,4.2789,0;5.3807,4.2907,0;5.7055,4.8458,0;8.0968,3.4479,0;7.775,2.8923,0;5.6943,2.9013,0;5.3773,3.4597,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;
Duplicates	CHEMBL5190685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190685.sdf