CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112273 (13441)

Formula C₁₈H₁₃FN₄

MW 304.33

InChIKey CDJIPRNIKJOICB-JBTVVEHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

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 3.3

logP 4.5944

PSA 67.59

MR 89.1231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.31965

PM7_Total_Energy_ev -3595.80124

PM7_Electronic_Energy_ev -25306.46114

PM7_Dipole_Debye 3.89368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 310.09

PM7_COSMO_Volue_cubic_ang 347.42

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 2.8700806618407446

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

SMILES c1cc(nc2c1c(c([nH]2)c3ccc(cc3)F)c4ccncc4)N

Canonical_SMILES Fc1ccc(cc1)c1[nH]c2c(c1c1ccncc1)ccc(n2)N

InChI 1/C18H13FN4/c19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17/h1-10H,(H3,20,22,23)/f/h23H,20H2

InChI_3D 1S/C18H13FN4/c19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17/h1-10H,(H3,20,22,23)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,13,12,15,11,18,14,16,17,23,22,19,20,21/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;s1;s2d3;s7d8;s11s13;s4d5;s12d14;d11;s6;s9d10;s17d18;s16s17;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;/rC:.868,.5079,0;5.5332,.364,0;5.5334,-1.371,0;6.5384,.3641,0;6.5386,-1.3709,0;;2.3316,2.0033,0;3.9816,1.4671,0;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;7.0462,-.5034,0;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;8.0462,-.5033,0;.868,1.0079,0;5.2826,.7967,0;5.2827,-1.8036,0;6.7871,.7979,0;6.7873,-1.8046,0;-.4337,.2487,0;1.8426,1.8986,0;4.3156,1.095,0;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 CHEMBL112273

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112273.sdf

Formula	C₁₈H₁₃FN₄
MW	304.33
InChIKey	CDJIPRNIKJOICB-JBTVVEHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
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	3.3
logP	4.5944
PSA	67.59
MR	89.1231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.31965
PM7_Total_Energy_ev	-3595.80124
PM7_Electronic_Energy_ev	-25306.46114
PM7_Dipole_Debye	3.89368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	310.09
PM7_COSMO_Volue_cubic_ang	347.42
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	2.8700806618407446
OPENEYE_Name	2-(4-fluorophenyl)-3-(4-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-amine
SMILES	c1cc(nc2c1c(c([nH]2)c3ccc(cc3)F)c4ccncc4)N
Canonical_SMILES	Fc1ccc(cc1)c1[nH]c2c(c1c1ccncc1)ccc(n2)N
InChI	1/C18H13FN4/c19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17/h1-10H,(H3,20,22,23)/f/h23H,20H2
InChI_3D	1S/C18H13FN4/c19-13-3-1-12(2-4-13)17-16(11-7-9-21-10-8-11)14-5-6-15(20)22-18(14)23-17/h1-10H,(H3,20,22,23)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,13,12,15,11,18,14,16,17,23,22,19,20,21/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;s1;s2d3;s7d8;s11s13;s4d5;s12d14;d11;s6;s9d10;s17d18;s16s17;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;/rC:.868,.5079,0;5.5332,.364,0;5.5334,-1.371,0;6.5384,.3641,0;6.5386,-1.3709,0;;2.3316,2.0033,0;3.9816,1.4671,0;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;7.0462,-.5034,0;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;8.0462,-.5033,0;.868,1.0079,0;5.2826,.7967,0;5.2827,-1.8036,0;6.7871,.7979,0;6.7873,-1.8046,0;-.4337,.2487,0;1.8426,1.8986,0;4.3156,1.095,0;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	CHEMBL112273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112273.sdf