CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190336_s0_p0_t0 (2532543)

Formula C₂₀H₁₂ClF₂N₅

MW 395.8

InChIKey WEUICBIGFDONQO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 1.5124

PSA 61.47

MR 119.25

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.31379

PM7_Total_Energy_ev -4742.89626

PM7_Electronic_Energy_ev -32217.23556

PM7_Dipole_Debye 4.3687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -1.917

PM7_COSMO_Area_square_ang 400.89

PM7_COSMO_Volue_cubic_ang 427.75

PM7_Electron_Affinity_ev 1.917

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -5.8725

PM7_Electronigativity_ev 5.8725

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 4.359279010238908

OPENEYE_Name (5~{S})-~{N}-[(3-chlorophenyl)methyl]-2-[2-(3,4-difluorophenyl)ethynyl]-5~{H}-purin-6-amine

SMILES C(#CC1=NC2=NC=NC2C(=N1)NCc3cccc(c3)Cl)c4ccc(c(c4)F)F

Canonical_SMILES Clc1cccc(c1)CNC1=NC(=NC2=NC=N[C@@H]12)C#Cc1ccc(c(c1)F)F

InChI 1/C20H12ClF2N5/c21-14-3-1-2-13(8-14)10-24-19-18-20(26-11-25-18)28-17(27-19)7-5-12-4-6-15(22)16(23)9-12/h1-4,6,8-9,11,18H,10H2,(H,24,25,26,27,28)/f/h24H

InChI_3D 1S/C20H12ClF2N5/c21-14-3-1-2-13(8-14)10-24-19-18-20(26-11-25-18)28-17(27-19)7-5-12-4-6-15(22)16(23)9-12/h1-4,6,8-9,11,18H,10H2,(H,24,25,26,27,28)/t18-/m0/s1

AuxInfo 1/1/N:3,5,7,4,1,6,2,9,8,20,15,10,11,14,12,13,16,19,18,17,28,26,27,25,21,22,24,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCCCNNNNNFFClHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;;;s1s4d8;s5d9;s6;s8d12;d7s9;;s2;;;s17s18;s11;d15s19;s15d17;d16s17;s16d18;s18s20;s12;s13;s14;s3;s4;s5;s6;s7;s8;s9;s15;s19;s20;s20;s25;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-3.467,1.9975,0;-3.464,-4.0174,0;-2.5988,1.5012,0;-4.3272,-4.5224,0;-3.4685,3.0027,0;-4.3359,-2.5172,0;-1.7335,3.0052,0;-3.464,-3.0173,0;-1.7321,2,0;-5.1991,-4.0223,0;-5.2079,-3.0171,0;-2.6017,3.5116,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-1.515,0;;.868,-.5079,0;-.866,1.5,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-6.0622,-4.5273,0;-6.0754,-2.5196,0;-2.6032,4.5116,0;-3.8993,1.7462,0;-3.0303,-4.2661,0;-2.5981,1.0012,0;-4.325,-5.0224,0;-3.9026,3.2508,0;-4.3359,-2.0172,0;-1.3001,3.2545,0;2.9178,-1.0115,0;.9218,-.0108,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;

Duplicates CHEMBL5190336_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190336_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190336_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190336_s0_p0_t0.sdf

Formula	C₂₀H₁₂ClF₂N₅
MW	395.8
InChIKey	WEUICBIGFDONQO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	1.5124
PSA	61.47
MR	119.25
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.31379
PM7_Total_Energy_ev	-4742.89626
PM7_Electronic_Energy_ev	-32217.23556
PM7_Dipole_Debye	4.3687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-1.917
PM7_COSMO_Area_square_ang	400.89
PM7_COSMO_Volue_cubic_ang	427.75
PM7_Electron_Affinity_ev	1.917
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-5.8725
PM7_Electronigativity_ev	5.8725
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	4.359279010238908
OPENEYE_Name	(5~{S})-~{N}-[(3-chlorophenyl)methyl]-2-[2-(3,4-difluorophenyl)ethynyl]-5~{H}-purin-6-amine
SMILES	C(#CC1=NC2=NC=NC2C(=N1)NCc3cccc(c3)Cl)c4ccc(c(c4)F)F
Canonical_SMILES	Clc1cccc(c1)CNC1=NC(=NC2=NC=N[C@@H]12)C#Cc1ccc(c(c1)F)F
InChI	1/C20H12ClF2N5/c21-14-3-1-2-13(8-14)10-24-19-18-20(26-11-25-18)28-17(27-19)7-5-12-4-6-15(22)16(23)9-12/h1-4,6,8-9,11,18H,10H2,(H,24,25,26,27,28)/f/h24H
InChI_3D	1S/C20H12ClF2N5/c21-14-3-1-2-13(8-14)10-24-19-18-20(26-11-25-18)28-17(27-19)7-5-12-4-6-15(22)16(23)9-12/h1-4,6,8-9,11,18H,10H2,(H,24,25,26,27,28)/t18-/m0/s1
AuxInfo	1/1/N:3,5,7,4,1,6,2,9,8,20,15,10,11,14,12,13,16,19,18,17,28,26,27,25,21,22,24,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCCCNNNNNFFClHHHHHHHHHHHH/rB:t1;;;d3;d4;s3;;;s1s4d8;s5d9;s6;s8d12;d7s9;;s2;;;s17s18;s11;d15s19;s15d17;d16s17;s16d18;s18s20;s12;s13;s14;s3;s4;s5;s6;s7;s8;s9;s15;s19;s20;s20;s25;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-3.467,1.9975,0;-3.464,-4.0174,0;-2.5988,1.5012,0;-4.3272,-4.5224,0;-3.4685,3.0027,0;-4.3359,-2.5172,0;-1.7335,3.0052,0;-3.464,-3.0173,0;-1.7321,2,0;-5.1991,-4.0223,0;-5.2079,-3.0171,0;-2.6017,3.5116,0;2.4178,-1.0115,0;-.868,-1.5137,0;.868,-1.515,0;;.868,-.5079,0;-.866,1.5,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-6.0622,-4.5273,0;-6.0754,-2.5196,0;-2.6032,4.5116,0;-3.8993,1.7462,0;-3.0303,-4.2661,0;-2.5981,1.0012,0;-4.325,-5.0224,0;-3.9026,3.2508,0;-4.3359,-2.0172,0;-1.3001,3.2545,0;2.9178,-1.0115,0;.9218,-.0108,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;
Duplicates	CHEMBL5190336_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190336_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190336_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190336_s0_p0_t0.sdf