CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189027 (2531058)

Formula C₂₁H₂₁ClFN₅O

MW 413.88

InChIKey OVMRYWOMXRVZON-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.6724

PSA 62.31

MR 116.063

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.64639

PM7_Total_Energy_ev -4820.4596

PM7_Electronic_Energy_ev -39274.42945

PM7_Dipole_Debye 1.72136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 403.64

PM7_COSMO_Volue_cubic_ang 474.91

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.572070773263434

OPENEYE_Name 5-chloro-~{N}4-[(3-fluorophenyl)methyl]-~{N}2-(3-morpholinophenyl)pyrimidine-2,4-diamine

SMILES c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3cccc(c3)N4CCOCC4)Cl

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)N1CCOCC1

InChI 1/C21H21ClFN5O/c22-19-14-25-21(27-20(19)24-13-15-3-1-4-16(23)11-15)26-17-5-2-6-18(12-17)28-7-9-29-10-8-28/h1-6,11-12,14H,7-10,13H2,(H2,24,25,26,27)/f/h24,26H

InChI_3D 1S/C21H21ClFN5O/c22-19-14-25-21(27-20(19)24-13-15-3-1-4-16(23)11-15)26-17-5-2-6-18(12-17)28-7-9-29-10-8-28/h1-6,11-12,14H,7-10,13H2,(H2,24,25,26,27)

AuxInfo 1/1/N:1,2,3,6,5,4,17,18,19,20,7,8,21,9,10,13,12,11,14,15,16,29,28,26,22,25,23,24,27/E:(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;s3d7;s4d8;d5s8;d6s7;d9;s14;;;;s17;s18;s10;s9d16;d15s16;s11s17s18;s12s16;s15s21;s19s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:4.3344,-2.4951,0;4.3389,-.5102,0;3.4662,-1.9988,0;5.205,-.0101,0;3.4699,-.005,0;4.3359,-3.5003,0;2.6009,-3.5028,0;4.3417,1.495,0;0,1.0051,0;2.5994,-2.4976,0;5.2108,.9899,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;6.0804,2.4861,0;6.9414,.9798,0;6.9531,2.985,0;7.8141,1.4787,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.079,1.4861,0;2.6023,1.5026,0;.8674,-1.4976,0;7.8244,2.4837,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;4.3382,-1.0102,0;3.4655,-1.4988,0;5.6373,-.2614,0;3.0369,-.2551,0;4.77,-3.7484,0;2.1675,-3.7522,0;4.3446,1.995,0;-.4337,1.2538,0;5.5878,2.4005,0;5.911,2.9566,0;7.2607,.5951,0;6.6176,.5988,0;6.6326,3.3687,0;7.2747,3.3679,0;8.3072,1.5614,0;7.9821,1.0077,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;

Duplicates CHEMBL5189027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189027.sdf

Formula	C₂₁H₂₁ClFN₅O
MW	413.88
InChIKey	OVMRYWOMXRVZON-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.6724
PSA	62.31
MR	116.063
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.64639
PM7_Total_Energy_ev	-4820.4596
PM7_Electronic_Energy_ev	-39274.42945
PM7_Dipole_Debye	1.72136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	403.64
PM7_COSMO_Volue_cubic_ang	474.91
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.572070773263434
OPENEYE_Name	5-chloro-~{N}4-[(3-fluorophenyl)methyl]-~{N}2-(3-morpholinophenyl)pyrimidine-2,4-diamine
SMILES	c1cc(cc(c1)F)CNc2c(cnc(n2)Nc3cccc(c3)N4CCOCC4)Cl
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1Cl)Nc1cccc(c1)N1CCOCC1
InChI	1/C21H21ClFN5O/c22-19-14-25-21(27-20(19)24-13-15-3-1-4-16(23)11-15)26-17-5-2-6-18(12-17)28-7-9-29-10-8-28/h1-6,11-12,14H,7-10,13H2,(H2,24,25,26,27)/f/h24,26H
InChI_3D	1S/C21H21ClFN5O/c22-19-14-25-21(27-20(19)24-13-15-3-1-4-16(23)11-15)26-17-5-2-6-18(12-17)28-7-9-29-10-8-28/h1-6,11-12,14H,7-10,13H2,(H2,24,25,26,27)
AuxInfo	1/1/N:1,2,3,6,5,4,17,18,19,20,7,8,21,9,10,13,12,11,14,15,16,29,28,26,22,25,23,24,27/E:(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;s3d7;s4d8;d5s8;d6s7;d9;s14;;;;s17;s18;s10;s9d16;d15s16;s11s17s18;s12s16;s15s21;s19s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;/rC:4.3344,-2.4951,0;4.3389,-.5102,0;3.4662,-1.9988,0;5.205,-.0101,0;3.4699,-.005,0;4.3359,-3.5003,0;2.6009,-3.5028,0;4.3417,1.495,0;0,1.0051,0;2.5994,-2.4976,0;5.2108,.9899,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;6.0804,2.4861,0;6.9414,.9798,0;6.9531,2.985,0;7.8141,1.4787,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;6.079,1.4861,0;2.6023,1.5026,0;.8674,-1.4976,0;7.8244,2.4837,0;3.4706,-5.0092,0;-.8653,-.5012,0;4.7667,-2.2438,0;4.3382,-1.0102,0;3.4655,-1.4988,0;5.6373,-.2614,0;3.0369,-.2551,0;4.77,-3.7484,0;2.1675,-3.7522,0;4.3446,1.995,0;-.4337,1.2538,0;5.5878,2.4005,0;5.911,2.9566,0;7.2607,.5951,0;6.6176,.5988,0;6.6326,3.3687,0;7.2747,3.3679,0;8.3072,1.5614,0;7.9821,1.0077,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;
Duplicates	CHEMBL5189027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189027.sdf