CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185097 (2526855)

Formula C₂₀H₁₄N₆

MW 338.37

InChIKey BGTXKDCYBOSTRS-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

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 3.4

logP 3.4167

PSA 82.51

MR 101.372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.52742

PM7_Total_Energy_ev -3759.16164

PM7_Electronic_Energy_ev -27509.91721

PM7_Dipole_Debye 3.30023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 373.17

PM7_COSMO_Volue_cubic_ang 394.8

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.347197977964192

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

SMILES C(#Cc1ccnc(c1)C=C)c2ccc3c(c2)n(cn3)c4ccnc(n4)N

Canonical_SMILES C=Cc1nccc(c1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C20H14N6/c1-2-16-11-15(7-9-22-16)4-3-14-5-6-17-18(12-14)26(13-24-17)19-8-10-23-20(21)25-19/h2,5-13H,1H2,(H2,21,23,25)/f/h21H2

InChI_3D 1S/C20H14N6/c1-2-16-11-15(7-9-22-16)4-3-14-5-6-17-18(12-14)26(13-24-17)19-8-10-23-20(21)25-19/h2,5-13H,1H2,(H2,21,23,25)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,9,10,8,7,11,12,13,16,14,15,17,18,26,21,22,23,24,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;;;;;d5;d6;;s1s3d7;s2s5d8;s4;s7d14;s8;s6;;;s16d19;s9d16;s10d18;d11s14;d17s18;s11s15s17;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s26;s26;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;-3.4656,1.9932,0;2.3317,3.0092,0;.868,1.5137,0;-2.6024,3.4983,0;-4.3376,2.4933,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;-2.6024,2.4982,0;1.736,-.0013,0;1.736,1.0058,0;-3.4744,3.9983,0;3.0028,2.2678,0;4.2922,3.4289,0;-4.3404,5.4984,0;-3.4744,4.9983,0;-4.3464,3.4984,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-.4327,-.2506,0;.8677,-.9979,0;-3.4634,1.4932,0;1.8428,2.9045,0;.868,2.0137,0;-2.1698,3.7489,0;-4.7691,2.2407,0;2.3067,4.3357,0;3.7858,.5022,0;-4.7734,5.2484,0;-4.3404,5.9984,0;-3.0414,5.2483,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL5185097

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185097.sdf

Formula	C₂₀H₁₄N₆
MW	338.37
InChIKey	BGTXKDCYBOSTRS-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
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	3.4
logP	3.4167
PSA	82.51
MR	101.372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.52742
PM7_Total_Energy_ev	-3759.16164
PM7_Electronic_Energy_ev	-27509.91721
PM7_Dipole_Debye	3.30023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	373.17
PM7_COSMO_Volue_cubic_ang	394.8
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.347197977964192
OPENEYE_Name	4-[6-[2-(2-vinyl-4-pyridyl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine
SMILES	C(#Cc1ccnc(c1)C=C)c2ccc3c(c2)n(cn3)c4ccnc(n4)N
Canonical_SMILES	C=Cc1nccc(c1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C20H14N6/c1-2-16-11-15(7-9-22-16)4-3-14-5-6-17-18(12-14)26(13-24-17)19-8-10-23-20(21)25-19/h2,5-13H,1H2,(H2,21,23,25)/f/h21H2
InChI_3D	1S/C20H14N6/c1-2-16-11-15(7-9-22-16)4-3-14-5-6-17-18(12-14)26(13-24-17)19-8-10-23-20(21)25-19/h2,5-13H,1H2,(H2,21,23,25)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,9,10,8,7,11,12,13,16,14,15,17,18,26,21,22,23,24,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;;;;;d5;d6;;s1s3d7;s2s5d8;s4;s7d14;s8;s6;;;s16d19;s9d16;s10d18;d11s14;d17s18;s11s15s17;s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s26;s26;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;-3.4656,1.9932,0;2.3317,3.0092,0;.868,1.5137,0;-2.6024,3.4983,0;-4.3376,2.4933,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;-2.6024,2.4982,0;1.736,-.0013,0;1.736,1.0058,0;-3.4744,3.9983,0;3.0028,2.2678,0;4.2922,3.4289,0;-4.3404,5.4984,0;-3.4744,4.9983,0;-4.3464,3.4984,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-.4327,-.2506,0;.8677,-.9979,0;-3.4634,1.4932,0;1.8428,2.9045,0;.868,2.0137,0;-2.1698,3.7489,0;-4.7691,2.2407,0;2.3067,4.3357,0;3.7858,.5022,0;-4.7734,5.2484,0;-4.3404,5.9984,0;-3.0414,5.2483,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL5185097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185097.sdf