CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187801 (2529735)

Formula C₁₁H₆Cl₂N₄

MW 265.1

InChIKey KBGCWMXCIHNWOI-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 2.99

logP 3.1223

PSA 43.6

MR 66.68

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.34131

PM7_Total_Energy_ev -2708.69623

PM7_Electronic_Energy_ev -16336.06478

PM7_Dipole_Debye 2.47458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.719

PM7_COSMO_Area_square_ang 249.85

PM7_COSMO_Volue_cubic_ang 269.84

PM7_Electron_Affinity_ev 1.719

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -5.5155

PM7_Electronigativity_ev 5.5155

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 4.006419103121296

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

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

Canonical_SMILES Clc1ncc(c(n1)n1ccc2c1cccn2)Cl

InChI 1/C11H6Cl2N4/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/C11H6Cl2N4/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:1,2,3,4,6,5,9,7,8,10,11,16,17,12,13,14,15/rA:23nCCCCCCCCCCCNNNNClClHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;d4s7;s5d11;d10s11;s6s8s10;s9;s11;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;4.6496,.7231,0;1.9711,3.7005,0;-.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 CHEMBL5187801

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187801.sdf

Formula	C₁₁H₆Cl₂N₄
MW	265.1
InChIKey	KBGCWMXCIHNWOI-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	2.99
logP	3.1223
PSA	43.6
MR	66.68
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.34131
PM7_Total_Energy_ev	-2708.69623
PM7_Electronic_Energy_ev	-16336.06478
PM7_Dipole_Debye	2.47458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.719
PM7_COSMO_Area_square_ang	249.85
PM7_COSMO_Volue_cubic_ang	269.84
PM7_Electron_Affinity_ev	1.719
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-5.5155
PM7_Electronigativity_ev	5.5155
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	4.006419103121296
OPENEYE_Name	1-(2,5-dichloropyrimidin-4-yl)pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3c(cnc(n3)Cl)Cl)nc1
Canonical_SMILES	Clc1ncc(c(n1)n1ccc2c1cccn2)Cl
InChI	1/C11H6Cl2N4/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/C11H6Cl2N4/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:1,2,3,4,6,5,9,7,8,10,11,16,17,12,13,14,15/rA:23nCCCCCCCCCCCNNNNClClHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;d4s7;s5d11;d10s11;s6s8s10;s9;s11;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;4.6496,.7231,0;1.9711,3.7005,0;-.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	CHEMBL5187801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187801.sdf