CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193264 (2535744)

Formula C₁₂H₉ClN₄

MW 244.68

InChIKey GTNQQIXFVOPSLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

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 2.67

logP 2.7773

PSA 43.6

MR 66.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.26127

PM7_Total_Energy_ev -2605.46057

PM7_Electronic_Energy_ev -16396.50178

PM7_Dipole_Debye 3.89546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 249.12

PM7_COSMO_Volue_cubic_ang 267.66

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 3.5679055198973044

OPENEYE_Name 1-(2-chloro-5-methyl-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine

SMILES c1cc2c(ccn2c3c(cnc(n3)Cl)C)nc1

Canonical_SMILES Clc1ncc(c(n1)n1ccc2c1cccn2)C

InChI 1/C12H9ClN4/c1-8-7-15-12(13)16-11(8)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3

InChI_3D 1S/C12H9ClN4/c1-8-7-15-12(13)16-11(8)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3

AuxInfo 1/0/N:12,1,2,3,4,6,5,7,8,9,10,11,17,13,14,15,16/rA:26nCCCCCCCCCCCCNNNNClHHHHHHHHH/rB:d1;;s1;;d3;d5;s3;s2d8;s7;;s7;d4s8;s5d11;d10s11;s6s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;3.9816,1.4672,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;2.6423,2.9593,0;4.6496,.7231,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,.311,0;1.9711,3.7005,0;-.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;5.0217,1.0572,0;4.2776,.3891,0;4.9837,.3511,0;

Duplicates CHEMBL5193264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193264.sdf

Formula	C₁₂H₉ClN₄
MW	244.68
InChIKey	GTNQQIXFVOPSLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
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	2.67
logP	2.7773
PSA	43.6
MR	66.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.26127
PM7_Total_Energy_ev	-2605.46057
PM7_Electronic_Energy_ev	-16396.50178
PM7_Dipole_Debye	3.89546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	249.12
PM7_COSMO_Volue_cubic_ang	267.66
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	3.5679055198973044
OPENEYE_Name	1-(2-chloro-5-methyl-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3c(cnc(n3)Cl)C)nc1
Canonical_SMILES	Clc1ncc(c(n1)n1ccc2c1cccn2)C
InChI	1/C12H9ClN4/c1-8-7-15-12(13)16-11(8)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3
InChI_3D	1S/C12H9ClN4/c1-8-7-15-12(13)16-11(8)17-6-4-9-10(17)3-2-5-14-9/h2-7H,1H3
AuxInfo	1/0/N:12,1,2,3,4,6,5,7,8,9,10,11,17,13,14,15,16/rA:26nCCCCCCCCCCCCNNNNClHHHHHHHHH/rB:d1;;s1;;d3;d5;s3;s2d8;s7;;s7;d4s8;s5d11;d10s11;s6s9s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s12;/rC:;.868,.5079,0;2.6938,-1.3184,0;0,-1.0058,0;4.2922,2.4231,0;3.2858,-.5036,0;3.9816,1.4672,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;2.6423,2.9593,0;4.6496,.7231,0;.868,-1.5037,0;3.6241,3.1738,0;2.3317,2.0034,0;2.6938,.311,0;1.9711,3.7005,0;-.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;5.0217,1.0572,0;4.2776,.3891,0;4.9837,.3511,0;
Duplicates	CHEMBL5193264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193264.sdf