CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186177 (2528002)

Formula C₁₈H₁₆ClFN₄

MW 342.8

InChIKey HSFGGMPOKVQXMT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.7221

PSA 41.05

MR 95.2377

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.01778

PM7_Total_Energy_ev -3903.16413

PM7_Electronic_Energy_ev -29373.76259

PM7_Dipole_Debye 1.69208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 336.27

PM7_COSMO_Volue_cubic_ang 395.23

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.4868044713438735

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

SMILES c1ccc(cc1)N(c2ncc(c(n2)NCc3cccc(c3)F)Cl)C

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1Cl)N(c1ccccc1)C

InChI 1/C18H16ClFN4/c1-24(15-8-3-2-4-9-15)18-22-12-16(19)17(23-18)21-11-13-6-5-7-14(20)10-13/h2-10,12H,11H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H16ClFN4/c1-24(15-8-3-2-4-9-15)18-22-12-16(19)17(23-18)21-11-13-6-5-7-14(20)10-13/h2-10,12H,11H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:17,1,2,3,4,5,8,6,7,9,18,10,11,13,12,14,15,16,24,23,21,19,20,22/E:(3,4)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNFClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10;s14;;;s11;s10d16;d15s16;s15s18;s12s16s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s21;/rC:5.205,-.0101,0;4.3389,-.5102,0;5.2108,.9899,0;4.3344,-2.4951,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3417,1.495,0;4.3359,-3.5003,0;2.6009,-3.5028,0;0,1.0051,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;3.4706,-5.0092,0;-.8653,-.5012,0;5.6373,-.2614,0;4.3382,-1.0102,0;5.6449,1.238,0;4.7667,-2.2438,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.3446,1.995,0;4.77,-3.7484,0;2.1675,-3.7522,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;1.4834,-2.4306,0;1.9834,-1.5646,0;.4344,-1.7476,0;

Duplicates CHEMBL5186177

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186177.sdf

Formula	C₁₈H₁₆ClFN₄
MW	342.8
InChIKey	HSFGGMPOKVQXMT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.7221
PSA	41.05
MR	95.2377
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.01778
PM7_Total_Energy_ev	-3903.16413
PM7_Electronic_Energy_ev	-29373.76259
PM7_Dipole_Debye	1.69208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	336.27
PM7_COSMO_Volue_cubic_ang	395.23
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.4868044713438735
OPENEYE_Name	5-chloro-~{N}4-[(3-fluorophenyl)methyl]-~{N}2-methyl-~{N}2-phenyl-pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)N(c2ncc(c(n2)NCc3cccc(c3)F)Cl)C
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1Cl)N(c1ccccc1)C
InChI	1/C18H16ClFN4/c1-24(15-8-3-2-4-9-15)18-22-12-16(19)17(23-18)21-11-13-6-5-7-14(20)10-13/h2-10,12H,11H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H16ClFN4/c1-24(15-8-3-2-4-9-15)18-22-12-16(19)17(23-18)21-11-13-6-5-7-14(20)10-13/h2-10,12H,11H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:17,1,2,3,4,5,8,6,7,9,18,10,11,13,12,14,15,16,24,23,21,19,20,22/E:(3,4)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNFClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5d9;d6s7;d8s9;d10;s14;;;s11;s10d16;d15s16;s15s18;s12s16s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s21;/rC:5.205,-.0101,0;4.3389,-.5102,0;5.2108,.9899,0;4.3344,-2.4951,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3417,1.495,0;4.3359,-3.5003,0;2.6009,-3.5028,0;0,1.0051,0;2.5994,-2.4976,0;3.4668,1.0001,0;3.4691,-4.0092,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;3.4706,-5.0092,0;-.8653,-.5012,0;5.6373,-.2614,0;4.3382,-1.0102,0;5.6449,1.238,0;4.7667,-2.2438,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.3446,1.995,0;4.77,-3.7484,0;2.1675,-3.7522,0;-.4337,1.2538,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;1.4834,-2.4306,0;1.9834,-1.5646,0;.4344,-1.7476,0;
Duplicates	CHEMBL5186177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186177.sdf