CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190090 (2532266)

Formula C₁₂H₆ClN₅

MW 255.67

InChIKey ZUJLFEDYDAWUGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

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 1.96

logP 2.34058

PSA 67.39

MR 66.385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.18764

PM7_Total_Energy_ev -2749.88973

PM7_Electronic_Energy_ev -16911.69328

PM7_Dipole_Debye 3.36974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -2.126

PM7_COSMO_Area_square_ang 256.28

PM7_COSMO_Volue_cubic_ang 274.5

PM7_Electron_Affinity_ev 2.126

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -5.7725

PM7_Electronigativity_ev 5.7725

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 4.569005381873029

OPENEYE_Name 5-chloro-4-pyrrolo[3,2-b]pyridin-1-yl-pyrimidine-2-carbonitrile

SMILES C(#N)c1ncc(c(n1)n2ccc3c2cccn3)Cl

Canonical_SMILES N#Cc1ncc(c(n1)n1ccc2c1cccn2)Cl

InChI 1/C12H6ClN5/c13-8-7-16-11(6-14)17-12(8)18-5-3-9-10(18)2-1-4-15-9/h1-5,7H

InChI_3D 1S/C12H6ClN5/c13-8-7-16-11(6-14)17-12(8)18-5-3-9-10(18)2-1-4-15-9/h1-5,7H

AuxInfo 1/0/N:2,3,4,5,7,1,6,11,9,10,8,12,18,13,15,14,16,17/rA:24nCCCCCCCCCCCCNNNNNClHHHHHH/rB:;d2;;s2;;d4;s1;s4;s3d9;d6;s11;t1;s6d8;d5s9;s8d12;s7s10s12;s11;s2;s3;s4;s5;s6;s7;/rC:1.9711,3.7005,0;;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;2.6423,2.9593,0;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;1.2998,4.4417,0;3.6241,3.1738,0;.868,-1.5037,0;2.3317,2.0034,0;2.6938,.311,0;4.6496,.7231,0;-.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 CHEMBL5190090

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190090.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190090.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190090.sdf

Formula	C₁₂H₆ClN₅
MW	255.67
InChIKey	ZUJLFEDYDAWUGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
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	1.96
logP	2.34058
PSA	67.39
MR	66.385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.18764
PM7_Total_Energy_ev	-2749.88973
PM7_Electronic_Energy_ev	-16911.69328
PM7_Dipole_Debye	3.36974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-2.126
PM7_COSMO_Area_square_ang	256.28
PM7_COSMO_Volue_cubic_ang	274.5
PM7_Electron_Affinity_ev	2.126
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-5.7725
PM7_Electronigativity_ev	5.7725
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	4.569005381873029
OPENEYE_Name	5-chloro-4-pyrrolo[3,2-b]pyridin-1-yl-pyrimidine-2-carbonitrile
SMILES	C(#N)c1ncc(c(n1)n2ccc3c2cccn3)Cl
Canonical_SMILES	N#Cc1ncc(c(n1)n1ccc2c1cccn2)Cl
InChI	1/C12H6ClN5/c13-8-7-16-11(6-14)17-12(8)18-5-3-9-10(18)2-1-4-15-9/h1-5,7H
InChI_3D	1S/C12H6ClN5/c13-8-7-16-11(6-14)17-12(8)18-5-3-9-10(18)2-1-4-15-9/h1-5,7H
AuxInfo	1/0/N:2,3,4,5,7,1,6,11,9,10,8,12,18,13,15,14,16,17/rA:24nCCCCCCCCCCCCNNNNNClHHHHHH/rB:;d2;;s2;;d4;s1;s4;s3d9;d6;s11;t1;s6d8;d5s9;s8d12;s7s10s12;s11;s2;s3;s4;s5;s6;s7;/rC:1.9711,3.7005,0;;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;2.6423,2.9593,0;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;1.2998,4.4417,0;3.6241,3.1738,0;.868,-1.5037,0;2.3317,2.0034,0;2.6938,.311,0;4.6496,.7231,0;-.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	CHEMBL5190090
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190090.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190090.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190090.sdf