CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100979 (1036)

Formula C₁₂H₁₁N₅

MW 225.25

InChIKey LZURCICLQQQODJ-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.2631

PSA 69.1

MR 65.5884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.87272

PM7_Total_Energy_ev -2552.26392

PM7_Electronic_Energy_ev -16517.81179

PM7_Dipole_Debye 2.93727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 246.11

PM7_COSMO_Volue_cubic_ang 261.41

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.8130151831523684

OPENEYE_Name 4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine

SMILES c1cnc(nc1c2c(nc3n2cccc3)C)N

Canonical_SMILES Nc1nccc(n1)c1c(C)nc2n1cccc2

InChI 1/C12H11N5/c1-8-11(9-5-6-14-12(13)16-9)17-7-3-2-4-10(17)15-8/h2-7H,1H3,(H2,13,14,16)/f/h13H2

InChI_3D 1S/C12H11N5/c1-8-11(9-5-6-14-12(13)16-9)17-7-3-2-4-10(17)15-8/h2-7H,1H3,(H2,13,14,16)

AuxInfo 1/1/N:12,9,10,8,1,2,11,5,3,6,4,7,17,13,15,14,16/F:m/rA:28nCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s3;d4;;;s6;d8;s9;d10;s5;s2d7;d3s7;s5d6;s4s6s11;s7;s1;s2;s8;s9;s10;s11;s12;s12;s12;s17;s17;/rC:2.3317,3.0092,0;2.6423,3.9651,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL100979

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100979.sdf

Formula	C₁₂H₁₁N₅
MW	225.25
InChIKey	LZURCICLQQQODJ-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.2631
PSA	69.1
MR	65.5884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.87272
PM7_Total_Energy_ev	-2552.26392
PM7_Electronic_Energy_ev	-16517.81179
PM7_Dipole_Debye	2.93727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	246.11
PM7_COSMO_Volue_cubic_ang	261.41
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.8130151831523684
OPENEYE_Name	4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
SMILES	c1cnc(nc1c2c(nc3n2cccc3)C)N
Canonical_SMILES	Nc1nccc(n1)c1c(C)nc2n1cccc2
InChI	1/C12H11N5/c1-8-11(9-5-6-14-12(13)16-9)17-7-3-2-4-10(17)15-8/h2-7H,1H3,(H2,13,14,16)/f/h13H2
InChI_3D	1S/C12H11N5/c1-8-11(9-5-6-14-12(13)16-9)17-7-3-2-4-10(17)15-8/h2-7H,1H3,(H2,13,14,16)
AuxInfo	1/1/N:12,9,10,8,1,2,11,5,3,6,4,7,17,13,15,14,16/F:m/rA:28nCCCCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;s3;d4;;;s6;d8;s9;d10;s5;s2d7;d3s7;s5d6;s4s6s11;s7;s1;s2;s8;s9;s10;s11;s12;s12;s12;s17;s17;/rC:2.3317,3.0092,0;2.6423,3.9651,0;3.0029,2.2678,0;2.6938,1.3168,0;3.2858,.5022,0;1.736,-.0013,0;4.2922,3.4289,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;4.2858,.5023,0;3.6241,4.1796,0;3.9816,2.473,0;2.6938,-.3126,0;1.736,1.0058,0;5.2709,3.634,0;1.8428,2.9045,0;2.3067,4.3357,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL100979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100979.sdf