CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186860 (2528733)

Formula C₁₂H₉ClN₄

MW 244.68

InChIKey FDUOHWQWRILRCE-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.4279

PSA 53.6

MR 68.4424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.07968

PM7_Total_Energy_ev -2606.16039

PM7_Electronic_Energy_ev -15781.61769

PM7_Dipole_Debye 5.2727

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 255.72

PM7_COSMO_Volue_cubic_ang 266.97

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.944295583677686

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

SMILES c1cc(ccc1Nc2c3cc[nH]c3ncn2)Cl

Canonical_SMILES Clc1ccc(cc1)Nc1ncnc2c1cc[nH]2

InChI 1/C12H9ClN4/c13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12/h1-7H,(H2,14,15,16,17)/f/h14,17H

InChI_3D 1S/C12H9ClN4/c13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12/h1-7H,(H2,14,15,16,17)

AuxInfo 1/1/N:3,4,1,2,5,6,7,10,9,8,11,12,17,15,13,14,16/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCCNNNNClHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;d7s11;s7d12;s6s11;s9s12;s10;s1;s2;s3;s4;s5;s6;s7;s15;s16;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-.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;-5.2989,3.2021,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5186860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186860.sdf

Formula	C₁₂H₉ClN₄
MW	244.68
InChIKey	FDUOHWQWRILRCE-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.4279
PSA	53.6
MR	68.4424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.07968
PM7_Total_Energy_ev	-2606.16039
PM7_Electronic_Energy_ev	-15781.61769
PM7_Dipole_Debye	5.2727
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	255.72
PM7_COSMO_Volue_cubic_ang	266.97
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.944295583677686
OPENEYE_Name	~{N}-(4-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1Nc2c3cc[nH]c3ncn2)Cl
Canonical_SMILES	Clc1ccc(cc1)Nc1ncnc2c1cc[nH]2
InChI	1/C12H9ClN4/c13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12/h1-7H,(H2,14,15,16,17)/f/h14,17H
InChI_3D	1S/C12H9ClN4/c13-8-1-3-9(4-2-8)17-12-10-5-6-14-11(10)15-7-16-12/h1-7H,(H2,14,15,16,17)
AuxInfo	1/1/N:3,4,1,2,5,6,7,10,9,8,11,12,17,15,13,14,16/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCCNNNNClHHHHHHHHH/rB:;d1;s2;;d5;;s5;s1d2;s3d4;d8;s8;d7s11;s7d12;s6s11;s9s12;s10;s1;s2;s3;s4;s5;s6;s7;s15;s16;/rC:-2.6889,2.6969,0;-3.5564,1.1944,0;-3.5595,3.1995,0;-4.427,1.697,0;;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-2.6918,1.6969,0;-4.4329,2.7021,0;-.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;-5.2989,3.2021,0;-2.2555,2.9463,0;-3.5557,.6944,0;-3.558,3.6995,0;-4.8592,1.4457,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5186860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186860.sdf