CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191771 (2534106)

Formula C₁₁H₆Cl₂N₄

MW 265.1

InChIKey STWMVHZNUMMHCC-YAQRNVERNA-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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.3267

PSA 54.46

MR 67.1397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.5579

PM7_Total_Energy_ev -2709.2528

PM7_Electronic_Energy_ev -16233.21002

PM7_Dipole_Debye 2.22508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 250.84

PM7_COSMO_Volue_cubic_ang 269.64

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -5.295

PM7_Electronigativity_ev 5.295

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.458799037749815

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

SMILES c1cc2c(c[nH]c2nc1)c3c(cnc(n3)Cl)Cl

Canonical_SMILES Clc1ncc(c(n1)c1c[nH]c2c1cccn2)Cl

InChI 1/C11H6Cl2N4/c12-8-5-16-11(13)17-9(8)7-4-15-10-6(7)2-1-3-14-10/h1-5H,(H,14,15)/f/h15H

InChI_3D 1S/C11H6Cl2N4/c12-8-5-16-11(13)17-9(8)7-4-15-10-6(7)2-1-3-14-10/h1-5H,(H,14,15)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,10,11,16,17,12,15,13,14/F:m/rA:23nCCCCCCCCCCCNNNNClClHHHHHH/rB:d1;s1;;;s2;d5s6;d4;s7s8;d6;;d3s10;s4d11;d9s11;s5s10;s8;s11;s1;s2;s3;s4;s5;s15;/rC:;.868,.5079,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;3.9816,1.4672,0;3.0028,1.262,0;1.736,-1.0071,0;2.6423,2.9593,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,-1.3184,0;4.6496,.7231,0;1.9711,3.7005,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;2.8483,-1.7939,0;

Duplicates CHEMBL5191771

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191771.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191771.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191771.sdf

Formula	C₁₁H₆Cl₂N₄
MW	265.1
InChIKey	STWMVHZNUMMHCC-YAQRNVERNA-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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.3267
PSA	54.46
MR	67.1397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.5579
PM7_Total_Energy_ev	-2709.2528
PM7_Electronic_Energy_ev	-16233.21002
PM7_Dipole_Debye	2.22508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	250.84
PM7_COSMO_Volue_cubic_ang	269.64
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-5.295
PM7_Electronigativity_ev	5.295
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.458799037749815
OPENEYE_Name	3-(2,5-dichloropyrimidin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc2c(c[nH]c2nc1)c3c(cnc(n3)Cl)Cl
Canonical_SMILES	Clc1ncc(c(n1)c1c[nH]c2c1cccn2)Cl
InChI	1/C11H6Cl2N4/c12-8-5-16-11(13)17-9(8)7-4-15-10-6(7)2-1-3-14-10/h1-5H,(H,14,15)/f/h15H
InChI_3D	1S/C11H6Cl2N4/c12-8-5-16-11(13)17-9(8)7-4-15-10-6(7)2-1-3-14-10/h1-5H,(H,14,15)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,10,11,16,17,12,15,13,14/F:m/rA:23nCCCCCCCCCCCNNNNClClHHHHHH/rB:d1;s1;;;s2;d5s6;d4;s7s8;d6;;d3s10;s4d11;d9s11;s5s10;s8;s11;s1;s2;s3;s4;s5;s15;/rC:;.868,.5079,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;3.9816,1.4672,0;3.0028,1.262,0;1.736,-1.0071,0;2.6423,2.9593,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,-1.3184,0;4.6496,.7231,0;1.9711,3.7005,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.7816,2.5256,0;3.7858,-.5036,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5191771
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191771.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191771.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191771.sdf