CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197109 (2539962)

Formula C₂₀H₁₂N₆

MW 336.36

InChIKey YTMJNYAWGXNEHT-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.755

PSA 82.51

MR 99.2164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.32119

PM7_Total_Energy_ev -3730.95373

PM7_Electronic_Energy_ev -27000.70343

PM7_Dipole_Debye 3.23852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 370.72

PM7_COSMO_Volue_cubic_ang 391.82

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.316540572262403

OPENEYE_Name 4-[6-[2-(6-ethynyl-2-pyridyl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine

SMILES C#Cc1cccc(n1)C#Cc2ccc3c(c2)n(cn3)c4ccnc(n4)N

Canonical_SMILES C#Cc1cccc(n1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C20H12N6/c1-2-15-4-3-5-16(24-15)8-6-14-7-9-17-18(12-14)26(13-23-17)19-10-11-22-20(21)25-19/h1,3-5,7,9-13H,(H2,21,22,25)/f/h21H2

InChI_3D 1S/C20H12N6/c1-2-15-4-3-5-16(24-15)8-6-14-7-9-17-18(12-14)26(13-23-17)19-10-11-22-20(21)25-19/h1,3-5,7,9-13H,(H2,21,22,25)

AuxInfo 1/1/N:1,2,5,7,8,3,6,4,9,10,12,11,13,14,15,16,17,18,19,20,26,21,22,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:t1;;t3;;;d5;s5;d6;;;d10;;s3s6d11;s2s7;s4d8;s9;s11d17;s10;;s12d20;d13s17;d15s16;d19s20;s13s18s19;s20;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;/rC:-3.4963,5.9956,0;-3.4875,4.9956,0;-.8675,1.5033,0;-1.735,2.0008,0;-4.3375,2.488,0;;-4.3463,3.488,0;-3.47,1.9905,0;.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;-3.4787,3.9957,0;-2.6024,2.4982,0;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;-2.6024,3.5034,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-3.5008,6.4956,0;-4.7691,2.2355,0;-.4327,-.2506,0;-4.7811,3.7348,0;-3.4678,1.4905,0;.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 CHEMBL5197109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197109.sdf

Formula	C₂₀H₁₂N₆
MW	336.36
InChIKey	YTMJNYAWGXNEHT-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.755
PSA	82.51
MR	99.2164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.32119
PM7_Total_Energy_ev	-3730.95373
PM7_Electronic_Energy_ev	-27000.70343
PM7_Dipole_Debye	3.23852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	370.72
PM7_COSMO_Volue_cubic_ang	391.82
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.316540572262403
OPENEYE_Name	4-[6-[2-(6-ethynyl-2-pyridyl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine
SMILES	C#Cc1cccc(n1)C#Cc2ccc3c(c2)n(cn3)c4ccnc(n4)N
Canonical_SMILES	C#Cc1cccc(n1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C20H12N6/c1-2-15-4-3-5-16(24-15)8-6-14-7-9-17-18(12-14)26(13-23-17)19-10-11-22-20(21)25-19/h1,3-5,7,9-13H,(H2,21,22,25)/f/h21H2
InChI_3D	1S/C20H12N6/c1-2-15-4-3-5-16(24-15)8-6-14-7-9-17-18(12-14)26(13-23-17)19-10-11-22-20(21)25-19/h1,3-5,7,9-13H,(H2,21,22,25)
AuxInfo	1/1/N:1,2,5,7,8,3,6,4,9,10,12,11,13,14,15,16,17,18,19,20,26,21,22,23,24,25/F:m/rA:38nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:t1;;t3;;;d5;s5;d6;;;d10;;s3s6d11;s2s7;s4d8;s9;s11d17;s10;;s12d20;d13s17;d15s16;d19s20;s13s18s19;s20;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;/rC:-3.4963,5.9956,0;-3.4875,4.9956,0;-.8675,1.5033,0;-1.735,2.0008,0;-4.3375,2.488,0;;-4.3463,3.488,0;-3.47,1.9905,0;.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;-3.4787,3.9957,0;-2.6024,2.4982,0;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;-2.6024,3.5034,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-3.5008,6.4956,0;-4.7691,2.2355,0;-.4327,-.2506,0;-4.7811,3.7348,0;-3.4678,1.4905,0;.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	CHEMBL5197109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197109.sdf