CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198459 (2541385)

Formula C₁₃H₉N₅

MW 235.25

InChIKey XQCBJSUBJMYDGO-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

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 1.61

logP 1.9602

PSA 69.62

MR 68.9994

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.01088

PM7_Total_Energy_ev -2646.36783

PM7_Electronic_Energy_ev -16828.84626

PM7_Dipole_Debye 3.3841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 260.57

PM7_COSMO_Volue_cubic_ang 272.66

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.253472312703583

OPENEYE_Name 4-(6-ethynylbenzimidazol-1-yl)pyrimidin-2-amine

SMILES C#Cc1ccc2c(c1)n(cn2)c3ccnc(n3)N

Canonical_SMILES C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C13H9N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h1,3-8H,(H2,14,15,17)/f/h14H2

InChI_3D 1S/C13H9N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h1,3-8H,(H2,14,15,17)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13,18,14,15,16,17/F:m/rA:27nCCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:t1;;d3;;;d5;;s2s3d6;s4;s6d10;s5;;s7d13;d8s10;d12s13;s8s11s12;s13;s1;s3;s4;s5;s6;s7;s8;s18;s18;/rC:-1.735,2.0008,0;-.8675,1.5033,0;;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-2.1687,2.2495,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL5198459

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198459.sdf

Formula	C₁₃H₉N₅
MW	235.25
InChIKey	XQCBJSUBJMYDGO-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
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	1.61
logP	1.9602
PSA	69.62
MR	68.9994
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.01088
PM7_Total_Energy_ev	-2646.36783
PM7_Electronic_Energy_ev	-16828.84626
PM7_Dipole_Debye	3.3841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	260.57
PM7_COSMO_Volue_cubic_ang	272.66
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.253472312703583
OPENEYE_Name	4-(6-ethynylbenzimidazol-1-yl)pyrimidin-2-amine
SMILES	C#Cc1ccc2c(c1)n(cn2)c3ccnc(n3)N
Canonical_SMILES	C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C13H9N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h1,3-8H,(H2,14,15,17)/f/h14H2
InChI_3D	1S/C13H9N5/c1-2-9-3-4-10-11(7-9)18(8-16-10)12-5-6-15-13(14)17-12/h1,3-8H,(H2,14,15,17)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12,13,18,14,15,16,17/F:m/rA:27nCCCCCCCCCCCCCNNNNNHHHHHHHHH/rB:t1;;d3;;;d5;;s2s3d6;s4;s6d10;s5;;s7d13;d8s10;d12s13;s8s11s12;s13;s1;s3;s4;s5;s6;s7;s8;s18;s18;/rC:-1.735,2.0008,0;-.8675,1.5033,0;;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-2.1687,2.2495,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL5198459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198459.sdf