CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186718 (2528591)

Formula C₁₁H₇ClN₄

MW 230.66

InChIKey NZRQHJPVCCCFBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

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 2.38

logP 2.4689

PSA 43.6

MR 61.67

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.17937

PM7_Total_Energy_ev -2455.44783

PM7_Electronic_Energy_ev -14550.76482

PM7_Dipole_Debye 2.76846

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 233.62

PM7_COSMO_Volue_cubic_ang 246.7

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 3.681703949044586

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

SMILES c1cc2c(ccn2c3ccnc(n3)Cl)nc1

Canonical_SMILES Clc1nccc(n1)n1ccc2c1cccn2

InChI 1/C11H7ClN4/c12-11-14-6-3-10(15-11)16-7-4-8-9(16)2-1-5-13-8/h1-7H

InChI_3D 1S/C11H7ClN4/c12-11-14-6-3-10(15-11)16-7-4-8-9(16)2-1-5-13-8/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15/rA:23nCCCCCCCCCCCNNNNClHHHHHHH/rB:d1;;;s1;d3;d4;s4;s2d8;s3;;d5s8;s6d11;d10s11;s7s9s10;s11;s1;s2;s3;s4;s5;s6;s7;/rC:;.868,.5079,0;2.3317,2.0034,0;2.6938,-1.3184,0;0,-1.0058,0;2.6423,2.9593,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;4.2922,2.4231,0;.868,-1.5037,0;3.6241,3.1738,0;3.9816,1.4672,0;2.6938,.311,0;5.2709,2.6282,0;-.4337,.2487,0;.868,1.0079,0;1.8428,1.8987,0;2.8483,-1.7939,0;-.4327,-1.2564,0;2.3067,3.3299,0;3.7858,-.5036,0;

Duplicates CHEMBL5186718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186718.sdf

Formula	C₁₁H₇ClN₄
MW	230.66
InChIKey	NZRQHJPVCCCFBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
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	2.38
logP	2.4689
PSA	43.6
MR	61.67
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.17937
PM7_Total_Energy_ev	-2455.44783
PM7_Electronic_Energy_ev	-14550.76482
PM7_Dipole_Debye	2.76846
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	233.62
PM7_COSMO_Volue_cubic_ang	246.7
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	3.681703949044586
OPENEYE_Name	1-(2-chloropyrimidin-4-yl)pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3ccnc(n3)Cl)nc1
Canonical_SMILES	Clc1nccc(n1)n1ccc2c1cccn2
InChI	1/C11H7ClN4/c12-11-14-6-3-10(15-11)16-7-4-8-9(16)2-1-5-13-8/h1-7H
InChI_3D	1S/C11H7ClN4/c12-11-14-6-3-10(15-11)16-7-4-8-9(16)2-1-5-13-8/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15/rA:23nCCCCCCCCCCCNNNNClHHHHHHH/rB:d1;;;s1;d3;d4;s4;s2d8;s3;;d5s8;s6d11;d10s11;s7s9s10;s11;s1;s2;s3;s4;s5;s6;s7;/rC:;.868,.5079,0;2.3317,2.0034,0;2.6938,-1.3184,0;0,-1.0058,0;2.6423,2.9593,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;4.2922,2.4231,0;.868,-1.5037,0;3.6241,3.1738,0;3.9816,1.4672,0;2.6938,.311,0;5.2709,2.6282,0;-.4337,.2487,0;.868,1.0079,0;1.8428,1.8987,0;2.8483,-1.7939,0;-.4327,-1.2564,0;2.3067,3.3299,0;3.7858,-.5036,0;
Duplicates	CHEMBL5186718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186718.sdf