CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187497 (2529418)

Formula C₁₂H₉ClN₄

MW 244.68

InChIKey NLMTUMGAVUMDLY-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 2.48

logP 2.7773

PSA 43.6

MR 66.636

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.0494

PM7_Total_Energy_ev -2605.60116

PM7_Electronic_Energy_ev -16381.75028

PM7_Dipole_Debye 3.55254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.367

PM7_COSMO_Area_square_ang 249.72

PM7_COSMO_Volue_cubic_ang 268.86

PM7_Electron_Affinity_ev 1.367

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 3.5515340426899833

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

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

Canonical_SMILES Cc1ncc(c(n1)n1ccc2c1cccn2)Cl

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

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

AuxInfo 1/0/N:12,1,2,3,4,6,5,11,9,7,8,10,17,13,14,15,16/rA:26nCCCCCCCCCCCCNNNNClHHHHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;s11;d4s7;s5d11;d10s11;s6s8s10;s9;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;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;2.6423,2.9593,0;1.9711,3.7005,0;.868,-1.5037,0;3.6241,3.1738,0;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;2.3417,4.0361,0;1.6005,3.3649,0;1.6354,4.0711,0;

Duplicates CHEMBL5187497

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187497.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187497.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187497.sdf

Formula	C₁₂H₉ClN₄
MW	244.68
InChIKey	NLMTUMGAVUMDLY-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	2.48
logP	2.7773
PSA	43.6
MR	66.636
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.0494
PM7_Total_Energy_ev	-2605.60116
PM7_Electronic_Energy_ev	-16381.75028
PM7_Dipole_Debye	3.55254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.367
PM7_COSMO_Area_square_ang	249.72
PM7_COSMO_Volue_cubic_ang	268.86
PM7_Electron_Affinity_ev	1.367
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	3.5515340426899833
OPENEYE_Name	1-(5-chloro-2-methyl-pyrimidin-4-yl)pyrrolo[3,2-b]pyridine
SMILES	c1cc2c(ccn2c3c(cnc(n3)C)Cl)nc1
Canonical_SMILES	Cc1ncc(c(n1)n1ccc2c1cccn2)Cl
InChI	1/C12H9ClN4/c1-8-15-7-9(13)12(16-8)17-6-4-10-11(17)3-2-5-14-10/h2-7H,1H3
InChI_3D	1S/C12H9ClN4/c1-8-15-7-9(13)12(16-8)17-6-4-10-11(17)3-2-5-14-10/h2-7H,1H3
AuxInfo	1/0/N:12,1,2,3,4,6,5,11,9,7,8,10,17,13,14,15,16/rA:26nCCCCCCCCCCCCNNNNClHHHHHHHHH/rB:d1;;s1;;d3;s3;s2d7;d5;s9;;s11;d4s7;s5d11;d10s11;s6s8s10;s9;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;1.736,-1.0071,0;1.736,0,0;3.9816,1.4672,0;3.0029,1.262,0;2.6423,2.9593,0;1.9711,3.7005,0;.868,-1.5037,0;3.6241,3.1738,0;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;2.3417,4.0361,0;1.6005,3.3649,0;1.6354,4.0711,0;
Duplicates	CHEMBL5187497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187497.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187497.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187497.sdf