CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190450 (2532673)

Formula C₁₂H₆ClF₃N₄

MW 298.66

InChIKey IZZXTXGSIDXPGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 28

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 3.28

logP 3.4877

PSA 43.6

MR 66.672

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.98547

PM7_Total_Energy_ev -3962.49081

PM7_Electronic_Energy_ev -22733.80638

PM7_Dipole_Debye 1.50304

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -2.05

PM7_COSMO_Area_square_ang 269.63

PM7_COSMO_Volue_cubic_ang 293.8

PM7_Electron_Affinity_ev 2.05

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -5.7745

PM7_Electronigativity_ev 5.7745

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 4.476419687206336

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

SMILES c1cc2c(ccn2c3ncc(c(n3)Cl)C(F)(F)F)nc1

Canonical_SMILES Clc1nc(ncc1C(F)(F)F)n1ccc2c1cccn2

InChI 1/C12H6ClF3N4/c13-10-7(12(14,15)16)6-18-11(19-10)20-5-3-8-9(20)2-1-4-17-8/h1-6H

InChI_3D 1S/C12H6ClF3N4/c13-10-7(12(14,15)16)6-18-11(19-10)20-5-3-8-9(20)2-1-4-17-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,20,17,18,19,13,14,15,16/E:(14,15,16)/rA:26nCCCCCCCCCCCCNNNNFFFClHHHHHH/rB:d1;;s1;;d3;d5;s3;s2d8;s7;;s7;d4s8;s5d11;d10s11;s6s9s11;s12;s12;s12;s10;s1;s2;s3;s4;s5;s6;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2887,2.4265,0;3.2858,-.5036,0;3.6141,3.1715,0;1.736,-1.0071,0;1.736,0,0;2.6371,2.9581,0;3.0029,1.262,0;3.919,4.1239,0;.868,-1.5037,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,.311,0;2.9667,4.4289,0;4.8714,3.8189,0;4.224,5.0763,0;1.9659,3.6994,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;-.4327,-1.2564,0;4.7772,2.5333,0;3.7858,-.5036,0;

Duplicates CHEMBL5190450

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190450.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190450.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190450.sdf

Formula	C₁₂H₆ClF₃N₄
MW	298.66
InChIKey	IZZXTXGSIDXPGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	28
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	3.28
logP	3.4877
PSA	43.6
MR	66.672
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.98547
PM7_Total_Energy_ev	-3962.49081
PM7_Electronic_Energy_ev	-22733.80638
PM7_Dipole_Debye	1.50304
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-2.05
PM7_COSMO_Area_square_ang	269.63
PM7_COSMO_Volue_cubic_ang	293.8
PM7_Electron_Affinity_ev	2.05
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-5.7745
PM7_Electronigativity_ev	5.7745
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	4.476419687206336
OPENEYE_Name	1-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3ncc(c(n3)Cl)C(F)(F)F)nc1
Canonical_SMILES	Clc1nc(ncc1C(F)(F)F)n1ccc2c1cccn2
InChI	1/C12H6ClF3N4/c13-10-7(12(14,15)16)6-18-11(19-10)20-5-3-8-9(20)2-1-4-17-8/h1-6H
InChI_3D	1S/C12H6ClF3N4/c13-10-7(12(14,15)16)6-18-11(19-10)20-5-3-8-9(20)2-1-4-17-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,20,17,18,19,13,14,15,16/E:(14,15,16)/rA:26nCCCCCCCCCCCCNNNNFFFClHHHHHH/rB:d1;;s1;;d3;d5;s3;s2d8;s7;;s7;d4s8;s5d11;d10s11;s6s9s11;s12;s12;s12;s10;s1;s2;s3;s4;s5;s6;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2887,2.4265,0;3.2858,-.5036,0;3.6141,3.1715,0;1.736,-1.0071,0;1.736,0,0;2.6371,2.9581,0;3.0029,1.262,0;3.919,4.1239,0;.868,-1.5037,0;3.9865,1.4681,0;2.3282,2.0071,0;2.6938,.311,0;2.9667,4.4289,0;4.8714,3.8189,0;4.224,5.0763,0;1.9659,3.6994,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;-.4327,-1.2564,0;4.7772,2.5333,0;3.7858,-.5036,0;
Duplicates	CHEMBL5190450
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190450.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190450.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190450.sdf