CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186781 (2528648)

Formula C₁₁H₆ClFN₄

MW 248.65

InChIKey BNRGJDDDUYMQMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.608

PSA 43.6

MR 61.628

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.96771

PM7_Total_Energy_ev -2907.27151

PM7_Electronic_Energy_ev -16681.27003

PM7_Dipole_Debye 2.46841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.759

PM7_COSMO_Area_square_ang 238.94

PM7_COSMO_Volue_cubic_ang 255.43

PM7_Electron_Affinity_ev 1.759

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.56

PM7_Electronigativity_ev 5.56

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 4.066508813470139

OPENEYE_Name 1-(5-chloro-2-fluoro-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine

SMILES c1cc2c(ccn2c3c(cnc(n3)F)Cl)nc1

Canonical_SMILES Fc1ncc(c(n1)n1ccc2c1cccn2)Cl

InChI 1/C11H6ClFN4/c12-7-6-15-11(13)16-10(7)17-5-3-8-9(17)2-1-4-14-8/h1-6H

InChI_3D 1S/C11H6ClFN4/c12-7-6-15-11(13)16-10(7)17-5-3-8-9(17)2-1-4-14-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,6,5,9,7,8,10,11,17,16,12,13,14,15/rA:23nCCCCCCCCCCCNNNNFClHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;d4s7;s5d11;d10s11;s6s8s10;s11;s9;s1;s2;s3;s4;s5;s6;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;2.6423,2.9593,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,.311,0;1.9711,3.7005,0;4.6496,.7231,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;

Duplicates CHEMBL5186781

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186781.sdf

Formula	C₁₁H₆ClFN₄
MW	248.65
InChIKey	BNRGJDDDUYMQMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.608
PSA	43.6
MR	61.628
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.96771
PM7_Total_Energy_ev	-2907.27151
PM7_Electronic_Energy_ev	-16681.27003
PM7_Dipole_Debye	2.46841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.759
PM7_COSMO_Area_square_ang	238.94
PM7_COSMO_Volue_cubic_ang	255.43
PM7_Electron_Affinity_ev	1.759
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.56
PM7_Electronigativity_ev	5.56
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	4.066508813470139
OPENEYE_Name	1-(5-chloro-2-fluoro-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3c(cnc(n3)F)Cl)nc1
Canonical_SMILES	Fc1ncc(c(n1)n1ccc2c1cccn2)Cl
InChI	1/C11H6ClFN4/c12-7-6-15-11(13)16-10(7)17-5-3-8-9(17)2-1-4-14-8/h1-6H
InChI_3D	1S/C11H6ClFN4/c12-7-6-15-11(13)16-10(7)17-5-3-8-9(17)2-1-4-14-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,6,5,9,7,8,10,11,17,16,12,13,14,15/rA:23nCCCCCCCCCCCNNNNFClHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;d4s7;s5d11;d10s11;s6s8s10;s11;s9;s1;s2;s3;s4;s5;s6;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;2.6423,2.9593,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,.311,0;1.9711,3.7005,0;4.6496,.7231,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;
Duplicates	CHEMBL5186781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186781.sdf