CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12733_p7 (10524)

Formula C₁₆H₁₃FN₃

MW 266.3

InChIKey LZXMUJCJAWVHPZ-XNESHWOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.0669

PSA 33.09

MR 75.9437

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.59209

PM7_Total_Energy_ev -3156.06451

PM7_Electronic_Energy_ev -20791.80675

PM7_Dipole_Debye 2.88916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.656

PM7_LUMO_Energy_ev -4.782

PM7_COSMO_Area_square_ang 286.94

PM7_COSMO_Volue_cubic_ang 315.25

PM7_Electron_Affinity_ev 4.782

PM7_Ionization_Energy_ev 12.656

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -8.719

PM7_Electronigativity_ev 8.719

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 9.654681356362712

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

SMILES C(#CCCc1cn2c([nH+]1)ccc(c2)F)c3ccccn3

Canonical_SMILES Fc1ccc2n(c1)cc([nH]2)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/p+1/fC16H13FN3/h19H/q+1

InChI_3D 1S/C16H13FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12,19H,2,7H2

AuxInfo 1/1/N:2,15,3,4,1,5,16,12,11,6,13,7,14,8,9,10,20,17,18,19/F:m/rA:33nCCCCCCCCCCCCCCCCNN+NFHHHHHHHHHHHHH/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;s18;/rC:7.2858,-.5034,0;6.2858,-.5034,0;9.7858,.3688,0;10.2909,-.4942,0;8.7858,.3687,0;9.791,-1.3663,0;2.6938,-1.3184,0;8.2858,-.5033,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;4.2858,-.5035,0;8.7859,-1.3752,0;2.6938,.311,0;1.736,-1.0071,0;-.8653,-1.507,0;10.0345,.8026,0;10.7909,-.492,0;8.5351,.8014,0;10.0435,-1.7978,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.8483,.7865,0;

Duplicates DB12733_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p7.sdf

Formula	C₁₆H₁₃FN₃
MW	266.3
InChIKey	LZXMUJCJAWVHPZ-XNESHWOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.0669
PSA	33.09
MR	75.9437
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.59209
PM7_Total_Energy_ev	-3156.06451
PM7_Electronic_Energy_ev	-20791.80675
PM7_Dipole_Debye	2.88916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.656
PM7_LUMO_Energy_ev	-4.782
PM7_COSMO_Area_square_ang	286.94
PM7_COSMO_Volue_cubic_ang	315.25
PM7_Electron_Affinity_ev	4.782
PM7_Ionization_Energy_ev	12.656
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-8.719
PM7_Electronigativity_ev	8.719
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	9.654681356362712
OPENEYE_Name	6-fluoro-2-[4-(2-pyridyl)but-3-ynyl]imidazo[1,2-a]pyridin-1-ium
SMILES	C(#CCCc1cn2c([nH+]1)ccc(c2)F)c3ccccn3
Canonical_SMILES	Fc1ccc2n(c1)cc([nH]2)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/p+1/fC16H13FN3/h19H/q+1
InChI_3D	1S/C16H13FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12,19H,2,7H2
AuxInfo	1/1/N:2,15,3,4,1,5,16,12,11,6,13,7,14,8,9,10,20,17,18,19/F:m/rA:33nCCCCCCCCCCCCCCCCNN+NFHHHHHHHHHHHHH/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;s18;/rC:7.2858,-.5034,0;6.2858,-.5034,0;9.7858,.3688,0;10.2909,-.4942,0;8.7858,.3687,0;9.791,-1.3663,0;2.6938,-1.3184,0;8.2858,-.5033,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;5.2858,-.5035,0;4.2858,-.5035,0;8.7859,-1.3752,0;2.6938,.311,0;1.736,-1.0071,0;-.8653,-1.507,0;10.0345,.8026,0;10.7909,-.492,0;8.5351,.8014,0;10.0435,-1.7978,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;2.8483,.7865,0;
Duplicates	DB12733_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12733_p7.sdf