CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192144 (2534507)

Formula C₁₈H₁₃ClN₄O

MW 336.78

InChIKey LLELDAYNXWKZOK-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 5.2202

PSA 62.83

MR 94.9584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.44118

PM7_Total_Energy_ev -3691.78327

PM7_Electronic_Energy_ev -25985.90447

PM7_Dipole_Debye 3.76394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 344

PM7_COSMO_Volue_cubic_ang 373.3

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.806495536296103

OPENEYE_Name ~{N}-[4-(3-chlorophenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(cc(c1)Cl)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3

Canonical_SMILES Clc1cccc(c1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C18H13ClN4O/c19-12-2-1-3-15(10-12)24-14-6-4-13(5-7-14)23-18-16-8-9-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)/f/h20,23H

InChI_3D 1S/C18H13ClN4O/c19-12-2-1-3-15(10-12)24-14-6-4-13(5-7-14)23-18-16-8-9-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)

AuxInfo 1/1/N:1,7,4,2,3,5,6,8,10,9,11,16,13,14,15,12,17,18,24,21,19,20,22,23/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;s8;s2d3;s5d6;s4d9;d7s9;d12;s12;d11s17;s11d18;s10s17;s13s18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;/rC:-5.0787,6.0784,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-5.0831,5.0784,0;-3.5595,3.1995,0;-4.427,1.697,0;-5.9485,6.5823,0;;-6.8182,5.081,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-6.8227,6.0861,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-7.688,6.5874,0;-4.645,6.3271,0;-2.2555,2.9463,0;-3.5557,.6944,0;-4.6505,4.8277,0;-3.558,3.6995,0;-4.8592,1.4457,0;-5.9463,7.0823,0;.1545,.4755,0;-7.2509,4.8303,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5192144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192144.sdf

Formula	C₁₈H₁₃ClN₄O
MW	336.78
InChIKey	LLELDAYNXWKZOK-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	5.2202
PSA	62.83
MR	94.9584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.44118
PM7_Total_Energy_ev	-3691.78327
PM7_Electronic_Energy_ev	-25985.90447
PM7_Dipole_Debye	3.76394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	344
PM7_COSMO_Volue_cubic_ang	373.3
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.806495536296103
OPENEYE_Name	~{N}-[4-(3-chlorophenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(cc(c1)Cl)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical_SMILES	Clc1cccc(c1)Oc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C18H13ClN4O/c19-12-2-1-3-15(10-12)24-14-6-4-13(5-7-14)23-18-16-8-9-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)/f/h20,23H
InChI_3D	1S/C18H13ClN4O/c19-12-2-1-3-15(10-12)24-14-6-4-13(5-7-14)23-18-16-8-9-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)
AuxInfo	1/1/N:1,7,4,2,3,5,6,8,10,9,11,16,13,14,15,12,17,18,24,21,19,20,22,23/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;s8;s2d3;s5d6;s4d9;d7s9;d12;s12;d11s17;s11d18;s10s17;s13s18;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;/rC:-5.0787,6.0784,0;-2.6889,2.6969,0;-3.5564,1.1944,0;-5.0831,5.0784,0;-3.5595,3.1995,0;-4.427,1.697,0;-5.9485,6.5823,0;;-6.8182,5.081,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-5.9484,4.5771,0;-6.8227,6.0861,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-5.9484,3.5771,0;-7.688,6.5874,0;-4.645,6.3271,0;-2.2555,2.9463,0;-3.5557,.6944,0;-4.6505,4.8277,0;-3.558,3.6995,0;-4.8592,1.4457,0;-5.9463,7.0823,0;.1545,.4755,0;-7.2509,4.8303,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5192144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192144.sdf