CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189915 (2532060)

Formula C₂₂H₂₁ClFN₇O

MW 453.91

InChIKey FZTNXRSSTDKTME-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 5.0507

PSA 110.75

MR 123.578

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.66746

PM7_Total_Energy_ev -5316.1116

PM7_Electronic_Energy_ev -42622.55425

PM7_Dipole_Debye 5.95058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 459.47

PM7_COSMO_Volue_cubic_ang 511.21

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 2.905141849733524

OPENEYE_Name ~{N}-(2-amino-4-fluoro-phenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc(cc2N)F)Cn3cnc4c3nc(nc4NCCC)Cl

Canonical_SMILES CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)F

InChI 1/C22H21ClFN7O/c1-2-9-26-19-18-20(30-22(23)29-19)31(12-27-18)11-13-3-5-14(6-4-13)21(32)28-17-8-7-15(24)10-16(17)25/h3-8,10,12H,2,9,11,25H2,1H3,(H,28,32)(H,26,29,30)/f/h26,28H

InChI_3D 1S/C22H21ClFN7O/c1-2-9-26-19-18-20(30-22(23)29-19)31(12-27-18)11-13-3-5-14(6-4-13)21(32)28-17-8-7-15(24)10-16(17)25/h3-8,10,12H,2,9,11,25H2,1H3,(H,28,32)(H,26,29,30)

AuxInfo 1/1/N:19,21,3,4,1,2,6,5,22,7,20,8,10,9,14,13,12,11,16,15,18,17,32,31,27,29,23,28,25,24,26,30/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;s10;s19;s21;d8s11;s15d17;d16s17;s8s15s20;s13;s12s18;s16s22;d18;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s29;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;3.9924,-8.4909,0;4.303,-9.4469,0;2.6529,-9.9829,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;3.0137,-8.2857,0;2.3423,-9.0269,0;3.6348,-10.1978,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;-2.5981,2.5,0;2.1348,-2.7774,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3645,-8.8175,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;3.9438,-11.1488,0;-1.7333,-2.0149,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.3265,-8.1188,0;4.7924,-9.5494,0;2.3172,-10.3535,0;2.9178,-1.0115,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;.433,1.25,0;

Duplicates CHEMBL5189915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189915.sdf

Formula	C₂₂H₂₁ClFN₇O
MW	453.91
InChIKey	FZTNXRSSTDKTME-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	5.0507
PSA	110.75
MR	123.578
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.66746
PM7_Total_Energy_ev	-5316.1116
PM7_Electronic_Energy_ev	-42622.55425
PM7_Dipole_Debye	5.95058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	459.47
PM7_COSMO_Volue_cubic_ang	511.21
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	2.905141849733524
OPENEYE_Name	~{N}-(2-amino-4-fluoro-phenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc(cc2N)F)Cn3cnc4c3nc(nc4NCCC)Cl
Canonical_SMILES	CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(cc1)C(=O)Nc1ccc(cc1N)F
InChI	1/C22H21ClFN7O/c1-2-9-26-19-18-20(30-22(23)29-19)31(12-27-18)11-13-3-5-14(6-4-13)21(32)28-17-8-7-15(24)10-16(17)25/h3-8,10,12H,2,9,11,25H2,1H3,(H,28,32)(H,26,29,30)/f/h26,28H
InChI_3D	1S/C22H21ClFN7O/c1-2-9-26-19-18-20(30-22(23)29-19)31(12-27-18)11-13-3-5-14(6-4-13)21(32)28-17-8-7-15(24)10-16(17)25/h3-8,10,12H,2,9,11,25H2,1H3,(H,28,32)(H,26,29,30)
AuxInfo	1/1/N:19,21,3,4,1,2,6,5,22,7,20,8,10,9,14,13,12,11,16,15,18,17,32,31,27,29,23,28,25,24,26,30/E:(3,4)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s3d4;;s5;s7d12;s6d7;d11;s11;;s9;;s10;s19;s21;d8s11;s15d17;d16s17;s8s15s20;s13;s12s18;s16s22;d18;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s27;s28;s29;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;3.9924,-8.4909,0;4.303,-9.4469,0;2.6529,-9.9829,0;2.4178,-1.0115,0;3.0649,-5.6405,0;2.4437,-3.7284,0;.868,-.5079,0;3.0137,-8.2857,0;2.3423,-9.0269,0;3.6348,-10.1978,0;.868,-1.515,0;;-.868,-1.5137,0;3.3739,-6.5915,0;-2.5981,2.5,0;2.1348,-2.7774,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.3645,-8.8175,0;2.7047,-7.3347,0;0,1,0;4.352,-6.7995,0;3.9438,-11.1488,0;-1.7333,-2.0149,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;4.3265,-8.1188,0;4.7924,-9.5494,0;2.3172,-10.3535,0;2.9178,-1.0115,0;-2.8481,2.067,0;-2.3481,2.933,0;-3.0311,2.75,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;1.2107,-8.3418,0;1.0294,-9.1886,0;2.2156,-7.2307,0;.433,1.25,0;
Duplicates	CHEMBL5189915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189915.sdf