CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191167 (2533458)

Formula C₁₀H₅Cl₂N₅

MW 266.09

InChIKey MZVKJKCCHKCFTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.5173

PSA 56.49

MR 64.475

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.07064

PM7_Total_Energy_ev -2758.38824

PM7_Electronic_Energy_ev -16432.4649

PM7_Dipole_Debye 4.58546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -1.924

PM7_COSMO_Area_square_ang 245.64

PM7_COSMO_Volue_cubic_ang 264.61

PM7_Electron_Affinity_ev 1.924

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.798

PM7_Electronigativity_ev 5.798

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 4.3387718120805365

OPENEYE_Name 5-(2,5-dichloropyrimidin-4-yl)pyrrolo[3,2-d]pyrimidine

SMILES c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Cl

Canonical_SMILES Clc1ncc(c(n1)n1ccc2c1cncn2)Cl

InChI 1/C10H5Cl2N5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H

InChI_3D 1S/C10H5Cl2N5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H

AuxInfo 1/0/N:1,4,3,2,5,8,6,7,9,10,16,17,11,12,13,14,15/rA:22nCCCCCCCCCCNNNNNClClHHHHH/rB:;;d1;;s1;d2s6;d3;s8;;s2d5;s3d10;s5d6;d9s10;s4s7s9;s8;s10;s1;s2;s3;s4;s5;/rC:;-1.8258,1.8263,0;1.5984,3.7415,0;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;1.2878,2.7856,0;.309,2.5804,0;-.0515,4.2777,0;-2.6938,1.3184,0;.9303,4.4922,0;-1.8258,-.1853,0;-.3621,3.3218,0;0,1.6294,0;1.9558,2.0415,0;-.7227,5.0189,0;.1545,-.4755,0;-1.8258,2.3263,0;2.0878,3.844,0;1.092,.8148,0;-3.1265,.062,0;

Duplicates CHEMBL5191167

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191167.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191167.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191167.sdf

Formula	C₁₀H₅Cl₂N₅
MW	266.09
InChIKey	MZVKJKCCHKCFTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.5173
PSA	56.49
MR	64.475
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.07064
PM7_Total_Energy_ev	-2758.38824
PM7_Electronic_Energy_ev	-16432.4649
PM7_Dipole_Debye	4.58546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-1.924
PM7_COSMO_Area_square_ang	245.64
PM7_COSMO_Volue_cubic_ang	264.61
PM7_Electron_Affinity_ev	1.924
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.798
PM7_Electronigativity_ev	5.798
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	4.3387718120805365
OPENEYE_Name	5-(2,5-dichloropyrimidin-4-yl)pyrrolo[3,2-d]pyrimidine
SMILES	c1cn(c2c1ncnc2)c3c(cnc(n3)Cl)Cl
Canonical_SMILES	Clc1ncc(c(n1)n1ccc2c1cncn2)Cl
InChI	1/C10H5Cl2N5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H
InChI_3D	1S/C10H5Cl2N5/c11-6-3-14-10(12)16-9(6)17-2-1-7-8(17)4-13-5-15-7/h1-5H
AuxInfo	1/0/N:1,4,3,2,5,8,6,7,9,10,16,17,11,12,13,14,15/rA:22nCCCCCCCCCCNNNNNClClHHHHH/rB:;;d1;;s1;d2s6;d3;s8;;s2d5;s3d10;s5d6;d9s10;s4s7s9;s8;s10;s1;s2;s3;s4;s5;/rC:;-1.8258,1.8263,0;1.5984,3.7415,0;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;1.2878,2.7856,0;.309,2.5804,0;-.0515,4.2777,0;-2.6938,1.3184,0;.9303,4.4922,0;-1.8258,-.1853,0;-.3621,3.3218,0;0,1.6294,0;1.9558,2.0415,0;-.7227,5.0189,0;.1545,-.4755,0;-1.8258,2.3263,0;2.0878,3.844,0;1.092,.8148,0;-3.1265,.062,0;
Duplicates	CHEMBL5191167
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191167.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191167.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191167.sdf