CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12733_p0 (10523)

Formula C₁₆H₁₂FN₃

MW 265.29

InChIKey LZXMUJCJAWVHPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.8527

PSA 30.19

MR 74.981

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.97284

PM7_Total_Energy_ev -3148.61279

PM7_Electronic_Energy_ev -19763.03258

PM7_Dipole_Debye 2.82472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 296.45

PM7_COSMO_Volue_cubic_ang 318.95

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -5.1875

PM7_Electronigativity_ev 5.1875

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 3.1345551834595224

OPENEYE_Name 6-fluoro-2-[4-(2-pyridyl)but-3-ynyl]imidazo[1,2-a]pyridine

SMILES C(#CCCc1cn2c(n1)ccc(c2)F)c3ccccn3

Canonical_SMILES Fc1ccc2n(c1)cc(n2)CCC#Cc1ccccn1

InChI 1/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2

InChI_3D 1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2

AuxInfo 1/0/N:2,15,3,4,1,5,16,12,11,6,13,7,14,8,9,10,20,17,18,19/rA:32nCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;s1d5;d7;;s10;d11;;s12d13;s2;s9s15;d6s8;s9d10;s7s10s13;s14;s3;s4;s5;s6;s7;s11;s12;s13;s15;s15;s16;s16;/rC:7.2858,.5024,0;6.2858,.5024,0;9.7858,1.3746,0;10.2909,.5116,0;8.7858,1.3745,0;9.791,-.3605,0;2.6938,1.3168,0;8.2858,.5025,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;5.2858,.5023,0;4.2858,.5023,0;8.7859,-.3694,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;10.0345,1.8084,0;10.7909,.5138,0;8.5351,1.8072,0;10.0435,-.792,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,1.0023,0;4.2858,.0023,0;

Duplicates DB12733_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p0.sdf

Formula	C₁₆H₁₂FN₃
MW	265.29
InChIKey	LZXMUJCJAWVHPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.8527
PSA	30.19
MR	74.981
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.97284
PM7_Total_Energy_ev	-3148.61279
PM7_Electronic_Energy_ev	-19763.03258
PM7_Dipole_Debye	2.82472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	296.45
PM7_COSMO_Volue_cubic_ang	318.95
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-5.1875
PM7_Electronigativity_ev	5.1875
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	3.1345551834595224
OPENEYE_Name	6-fluoro-2-[4-(2-pyridyl)but-3-ynyl]imidazo[1,2-a]pyridine
SMILES	C(#CCCc1cn2c(n1)ccc(c2)F)c3ccccn3
Canonical_SMILES	Fc1ccc2n(c1)cc(n2)CCC#Cc1ccccn1
InChI	1/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2
InChI_3D	1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2
AuxInfo	1/0/N:2,15,3,4,1,5,16,12,11,6,13,7,14,8,9,10,20,17,18,19/rA:32nCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHH/rB:t1;;d3;s3;s4;;s1d5;d7;;s10;d11;;s12d13;s2;s9s15;d6s8;s9d10;s7s10s13;s14;s3;s4;s5;s6;s7;s11;s12;s13;s15;s15;s16;s16;/rC:7.2858,.5024,0;6.2858,.5024,0;9.7858,1.3746,0;10.2909,.5116,0;8.7858,1.3745,0;9.791,-.3605,0;2.6938,1.3168,0;8.2858,.5025,0;3.2858,.5022,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;5.2858,.5023,0;4.2858,.5023,0;8.7859,-.3694,0;2.6938,-.3126,0;1.736,1.0058,0;-.8675,1.5033,0;10.0345,1.8084,0;10.7909,.5138,0;8.5351,1.8072,0;10.0435,-.792,0;2.8483,1.7923,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;5.2858,.0023,0;5.2858,1.0023,0;4.2858,1.0023,0;4.2858,.0023,0;
Duplicates	DB12733_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p0.sdf