CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198790 (2541723)

Formula C₁₂H₆ClN₅

MW 255.67

InChIKey IHRLFCUDVVEOCQ-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 2.28

logP 2.34058

PSA 67.39

MR 66.385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.62841

PM7_Total_Energy_ev -2750.40553

PM7_Electronic_Energy_ev -16712.58098

PM7_Dipole_Debye 5.25264

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev -2.025

PM7_COSMO_Area_square_ang 256.54

PM7_COSMO_Volue_cubic_ang 275.66

PM7_Electron_Affinity_ev 2.025

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -5.837

PM7_Electronigativity_ev 5.837

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 4.468857423924449

OPENEYE_Name 2-chloro-6-pyrrolo[3,2-d]pyrimidin-5-yl-pyridine-3-carbonitrile

SMILES C(#N)c1ccc(nc1Cl)n2ccc3c2cncn3

Canonical_SMILES N#Cc1ccc(nc1Cl)n1ccc2c1cncn2

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

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

AuxInfo 1/0/N:2,3,4,6,1,5,7,8,9,10,11,12,18,13,14,15,16,17/rA:24nCCCCCCCCCCCCNNNNNClHHHHHH/rB:;d2;;;d4;;s1s2;s4;d5s9;s3;d8;t1;s5d7;s7d9;d11s12;s6s10s11;s12;s2;s3;s4;s5;s6;s7;/rC:1.2505,5.4343,0;1.602,3.7376,0;1.2929,2.7865,0;;-1.8258,1.8263,0;.592,.8148,0;-2.6938,.3126,0;.9372,4.4847,0;-.9578,.3113,0;-.9578,1.3184,0;.309,2.5804,0;-.0466,4.2786,0;1.5637,6.384,0;-2.6938,1.3184,0;-1.8258,-.1853,0;-.3657,3.3255,0;0,1.6294,0;-.7113,5.0257,0;2.0914,3.8401,0;1.6269,2.4144,0;.1545,-.4755,0;-1.8258,2.3263,0;1.092,.8148,0;-3.1265,.062,0;

Duplicates CHEMBL5198790

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198790.sdf

Formula	C₁₂H₆ClN₅
MW	255.67
InChIKey	IHRLFCUDVVEOCQ-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	2.28
logP	2.34058
PSA	67.39
MR	66.385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.62841
PM7_Total_Energy_ev	-2750.40553
PM7_Electronic_Energy_ev	-16712.58098
PM7_Dipole_Debye	5.25264
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	-2.025
PM7_COSMO_Area_square_ang	256.54
PM7_COSMO_Volue_cubic_ang	275.66
PM7_Electron_Affinity_ev	2.025
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-5.837
PM7_Electronigativity_ev	5.837
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	4.468857423924449
OPENEYE_Name	2-chloro-6-pyrrolo[3,2-d]pyrimidin-5-yl-pyridine-3-carbonitrile
SMILES	C(#N)c1ccc(nc1Cl)n2ccc3c2cncn3
Canonical_SMILES	N#Cc1ccc(nc1Cl)n1ccc2c1cncn2
InChI	1/C12H6ClN5/c13-12-8(5-14)1-2-11(17-12)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
InChI_3D	1S/C12H6ClN5/c13-12-8(5-14)1-2-11(17-12)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
AuxInfo	1/0/N:2,3,4,6,1,5,7,8,9,10,11,12,18,13,14,15,16,17/rA:24nCCCCCCCCCCCCNNNNNClHHHHHH/rB:;d2;;;d4;;s1s2;s4;d5s9;s3;d8;t1;s5d7;s7d9;d11s12;s6s10s11;s12;s2;s3;s4;s5;s6;s7;/rC:1.2505,5.4343,0;1.602,3.7376,0;1.2929,2.7865,0;;-1.8258,1.8263,0;.592,.8148,0;-2.6938,.3126,0;.9372,4.4847,0;-.9578,.3113,0;-.9578,1.3184,0;.309,2.5804,0;-.0466,4.2786,0;1.5637,6.384,0;-2.6938,1.3184,0;-1.8258,-.1853,0;-.3657,3.3255,0;0,1.6294,0;-.7113,5.0257,0;2.0914,3.8401,0;1.6269,2.4144,0;.1545,-.4755,0;-1.8258,2.3263,0;1.092,.8148,0;-3.1265,.062,0;
Duplicates	CHEMBL5198790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198790.sdf