CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198048 (2540953)

Formula C₂₂H₂₁ClFN₅O₂

MW 441.89

InChIKey VHYAAGRKMMEUPJ-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.1811

PSA 79.38

MR 120.734

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.03342

PM7_Total_Energy_ev -5238.93126

PM7_Electronic_Energy_ev -44280.53418

PM7_Dipole_Debye 1.91858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 416.43

PM7_COSMO_Volue_cubic_ang 504.06

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.851

PM7_Electronigativity_ev 4.851

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 2.9203525688756513

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

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCOCC4

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)C(=O)N1CCOCC1

InChI 1/C22H21ClFN5O2/c23-19-14-26-22(28-20(19)25-13-15-3-1-5-17(24)11-15)27-18-6-2-4-16(12-18)21(30)29-7-9-31-10-8-29/h1-6,11-12,14H,7-10,13H2,(H2,25,26,27,28)/f/h25,27H

InChI_3D 1S/C22H21ClFN5O2/c23-19-14-26-22(28-20(19)25-13-15-3-1-5-17(24)11-15)27-18-6-2-4-16(12-18)21(30)29-7-9-31-10-8-29/h1-6,11-12,14H,7-10,13H2,(H2,25,26,27,28)

AuxInfo 1/1/N:2,1,4,3,6,5,18,19,20,21,8,7,22,9,11,10,13,12,14,15,17,16,31,30,27,23,26,24,25,28,29/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;;s18;s19;s11;s9d16;d15s16;s17s18s19;s12s16;s15s22;d17;s20s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/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;5.8691,3.3595,0;7.6041,3.352,0;5.8735,4.3647,0;7.6085,4.3572,0;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;6.7432,4.8687,0;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;5.697,2.8901,0;5.377,3.448,0;8.097,3.4362,0;7.7722,2.8811,0;5.3809,4.2791,0;5.7027,4.8347,0;7.7834,4.8256,0;8.1003,4.2673,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;

Duplicates CHEMBL5198048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198048.sdf

Formula	C₂₂H₂₁ClFN₅O₂
MW	441.89
InChIKey	VHYAAGRKMMEUPJ-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.1811
PSA	79.38
MR	120.734
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.03342
PM7_Total_Energy_ev	-5238.93126
PM7_Electronic_Energy_ev	-44280.53418
PM7_Dipole_Debye	1.91858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	416.43
PM7_COSMO_Volue_cubic_ang	504.06
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.851
PM7_Electronigativity_ev	4.851
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	2.9203525688756513
OPENEYE_Name	[3-[[5-chloro-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]-morpholino-methanone
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)Cl)C(=O)N4CCOCC4
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)C(=O)N1CCOCC1
InChI	1/C22H21ClFN5O2/c23-19-14-26-22(28-20(19)25-13-15-3-1-5-17(24)11-15)27-18-6-2-4-16(12-18)21(30)29-7-9-31-10-8-29/h1-6,11-12,14H,7-10,13H2,(H2,25,26,27,28)/f/h25,27H
InChI_3D	1S/C22H21ClFN5O2/c23-19-14-26-22(28-20(19)25-13-15-3-1-5-17(24)11-15)27-18-6-2-4-16(12-18)21(30)29-7-9-31-10-8-29/h1-6,11-12,14H,7-10,13H2,(H2,25,26,27,28)
AuxInfo	1/1/N:2,1,4,3,6,5,18,19,20,21,8,7,22,9,11,10,13,12,14,15,17,16,31,30,27,23,26,24,25,28,29/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d6s8;d9;s14;;s10;;;s18;s19;s11;s9d16;d15s16;s17s18s19;s12s16;s15s22;d17;s20s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/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;5.8691,3.3595,0;7.6041,3.352,0;5.8735,4.3647,0;7.6085,4.3572,0;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;6.7432,4.8687,0;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;5.697,2.8901,0;5.377,3.448,0;8.097,3.4362,0;7.7722,2.8811,0;5.3809,4.2791,0;5.7027,4.8347,0;7.7834,4.8256,0;8.1003,4.2673,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;
Duplicates	CHEMBL5198048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198048.sdf