CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196977 (2539825)

Formula C₂₀H₁₄N₆

MW 338.37

InChIKey OBPKCQZKCVXEGO-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 210.74685

PM7_Total_Energy_ev -3759.09962

PM7_Electronic_Energy_ev -27501.32779

PM7_Dipole_Debye 3.59765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 372.58

PM7_COSMO_Volue_cubic_ang 396.31

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.2800832487309646

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

SMILES C(#Cc1cc(ccn1)C=C)c2ccc3c(c2)n(cn3)c4ccnc(n4)N

Canonical_SMILES C=Cc1ccnc(c1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

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

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

AuxInfo 1/1/N:19,20,1,3,2,4,5,6,9,10,8,7,11,14,12,13,15,16,17,18,26,21,22,23,24,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;;;;;d5;d6;;s1s3d7;s2s8;s5d8;s4;s7d15;s6;;;s14d19;s9d13;s10d18;d11s15;d17s18;s11s16s17;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;-4.3463,3.488,0;2.3317,3.0092,0;.868,1.5137,0;-3.47,1.9905,0;-3.4787,3.9957,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;-2.6024,2.4982,0;-4.3375,2.488,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-5.1947,.9829,0;-5.2006,1.9829,0;-2.6024,3.5034,0;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;-4.7811,3.7348,0;1.8428,2.9045,0;.868,2.0137,0;-3.4678,1.4905,0;-3.4831,4.4957,0;2.3067,4.3357,0;3.7858,.5022,0;-4.7603,.7355,0;-5.6263,.7304,0;-5.6351,2.2304,0;5.4268,4.109,0;5.6044,3.2614,0;

Duplicates CHEMBL5196977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196977.sdf

Formula	C₂₀H₁₄N₆
MW	338.37
InChIKey	OBPKCQZKCVXEGO-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	210.74685
PM7_Total_Energy_ev	-3759.09962
PM7_Electronic_Energy_ev	-27501.32779
PM7_Dipole_Debye	3.59765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	372.58
PM7_COSMO_Volue_cubic_ang	396.31
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.2800832487309646
OPENEYE_Name	4-[6-[2-(4-vinyl-2-pyridyl)ethynyl]benzimidazol-1-yl]pyrimidin-2-amine
SMILES	C(#Cc1cc(ccn1)C=C)c2ccc3c(c2)n(cn3)c4ccnc(n4)N
Canonical_SMILES	C=Cc1ccnc(c1)C#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C20H14N6/c1-2-14-7-9-22-16(11-14)5-3-15-4-6-17-18(12-15)26(13-24-17)19-8-10-23-20(21)25-19/h2,4,6-13H,1H2,(H2,21,23,25)/f/h21H2
InChI_3D	1S/C20H14N6/c1-2-14-7-9-22-16(11-14)5-3-15-4-6-17-18(12-15)26(13-24-17)19-8-10-23-20(21)25-19/h2,4,6-13H,1H2,(H2,21,23,25)
AuxInfo	1/1/N:19,20,1,3,2,4,5,6,9,10,8,7,11,14,12,13,15,16,17,18,26,21,22,23,24,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:t1;;d3;;;;;d5;d6;;s1s3d7;s2s8;s5d8;s4;s7d15;s6;;;s14d19;s9d13;s10d18;d11s15;d17s18;s11s16s17;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;-4.3463,3.488,0;2.3317,3.0092,0;.868,1.5137,0;-3.47,1.9905,0;-3.4787,3.9957,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;-2.6024,2.4982,0;-4.3375,2.488,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-5.1947,.9829,0;-5.2006,1.9829,0;-2.6024,3.5034,0;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;-4.7811,3.7348,0;1.8428,2.9045,0;.868,2.0137,0;-3.4678,1.4905,0;-3.4831,4.4957,0;2.3067,4.3357,0;3.7858,.5022,0;-4.7603,.7355,0;-5.6263,.7304,0;-5.6351,2.2304,0;5.4268,4.109,0;5.6044,3.2614,0;
Duplicates	CHEMBL5196977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196977.sdf