CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112274 (13442)

Formula C₁₈H₁₂F₂N₄

MW 322.32

InChIKey UOGQEKVLZDBJDM-RAXGKZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.7335

PSA 67.59

MR 89.0811

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.36126

PM7_Total_Energy_ev -4047.84024

PM7_Electronic_Energy_ev -27750.7019

PM7_Dipole_Debye 5.34903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 317.38

PM7_COSMO_Volue_cubic_ang 356.56

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.098859601567603

OPENEYE_Name 2-(3,4-difluorophenyl)-3-(4-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-amine

SMILES c1cc(nc2c1c(c([nH]2)c3ccc(c(c3)F)F)c4ccncc4)N

Canonical_SMILES Nc1ccc2c(n1)[nH]c(c2c1ccncc1)c1ccc(c(c1)F)F

InChI 1/C18H12F2N4/c19-13-3-1-11(9-14(13)20)17-16(10-5-7-22-8-6-10)12-2-4-15(21)23-18(12)24-17/h1-9H,(H3,21,23,24)/f/h24H,21H2

InChI_3D 1S/C18H12F2N4/c19-13-3-1-11(9-14(13)20)17-16(10-5-7-22-8-6-10)12-2-4-15(21)23-18(12)24-17/h1-9H,(H3,21,23,24)

AuxInfo 1/1/N:2,1,3,4,5,6,8,9,7,12,11,10,14,15,18,13,16,17,23,24,22,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s6;s1;s2d7;s5d6;s10s12;s3;s7d14;s11d13;d10;s4;s8d9;s17d18;s16s17;s18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s22;/rC:.868,.5079,0;5.537,.3619,0;6.537,.3663,0;;2.3316,2.0033,0;3.9816,1.4671,0;5.5397,-1.3733,0;2.6422,2.9593,0;4.2923,2.4231,0;1.736,0,0;5.0358,-.5035,0;3.0028,1.262,0;2.6938,.311,0;7.041,-.5035,0;6.5448,-1.3777,0;3.2858,-.5036,0;1.736,-1.0071,0;0,-1.0058,0;3.6242,3.174,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;8.0409,-.499,0;7.0462,-2.243,0;.868,1.0079,0;5.2864,.7945,0;6.7858,.8,0;-.4337,.2487,0;1.8426,1.8986,0;4.3156,1.095,0;5.2891,-1.8059,0;2.3066,3.3299,0;4.7817,2.5256,0;2.8483,-1.7939,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates CHEMBL112274

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112274.sdf

Formula	C₁₈H₁₂F₂N₄
MW	322.32
InChIKey	UOGQEKVLZDBJDM-RAXGKZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.7335
PSA	67.59
MR	89.0811
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.36126
PM7_Total_Energy_ev	-4047.84024
PM7_Electronic_Energy_ev	-27750.7019
PM7_Dipole_Debye	5.34903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	317.38
PM7_COSMO_Volue_cubic_ang	356.56
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.098859601567603
OPENEYE_Name	2-(3,4-difluorophenyl)-3-(4-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-amine
SMILES	c1cc(nc2c1c(c([nH]2)c3ccc(c(c3)F)F)c4ccncc4)N
Canonical_SMILES	Nc1ccc2c(n1)[nH]c(c2c1ccncc1)c1ccc(c(c1)F)F
InChI	1/C18H12F2N4/c19-13-3-1-11(9-14(13)20)17-16(10-5-7-22-8-6-10)12-2-4-15(21)23-18(12)24-17/h1-9H,(H3,21,23,24)/f/h24H,21H2
InChI_3D	1S/C18H12F2N4/c19-13-3-1-11(9-14(13)20)17-16(10-5-7-22-8-6-10)12-2-4-15(21)23-18(12)24-17/h1-9H,(H3,21,23,24)
AuxInfo	1/1/N:2,1,3,4,5,6,8,9,7,12,11,10,14,15,18,13,16,17,23,24,22,19,20,21/E:(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHH/rB:;d2;d1;;;;d5;s6;s1;s2d7;s5d6;s10s12;s3;s7d14;s11d13;d10;s4;s8d9;s17d18;s16s17;s18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s22;s22;/rC:.868,.5079,0;5.537,.3619,0;6.537,.3663,0;;2.3316,2.0033,0;3.9816,1.4671,0;5.5397,-1.3733,0;2.6422,2.9593,0;4.2923,2.4231,0;1.736,0,0;5.0358,-.5035,0;3.0028,1.262,0;2.6938,.311,0;7.041,-.5035,0;6.5448,-1.3777,0;3.2858,-.5036,0;1.736,-1.0071,0;0,-1.0058,0;3.6242,3.174,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;8.0409,-.499,0;7.0462,-2.243,0;.868,1.0079,0;5.2864,.7945,0;6.7858,.8,0;-.4337,.2487,0;1.8426,1.8986,0;4.3156,1.095,0;5.2891,-1.8059,0;2.3066,3.3299,0;4.7817,2.5256,0;2.8483,-1.7939,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL112274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112274.sdf