CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17040_t0 (13291)

Formula C₂₀H₁₃FN₄O₂

MW 360.35

InChIKey BGIYKDUASORTBB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 5.2676

PSA 91.23

MR 99.8902

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.72032

PM7_Total_Energy_ev -4428.77004

PM7_Electronic_Energy_ev -31482.94221

PM7_Dipole_Debye 3.72466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.812

PM7_COSMO_Area_square_ang 361.07

PM7_COSMO_Volue_cubic_ang 402.75

PM7_Electron_Affinity_ev 1.812

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.5685

PM7_Electronigativity_ev 5.5685

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 4.127271695727406

OPENEYE_Name 4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1~{H}-imidazol-5-yl]pyridine

SMILES c1cc(ccc1c2nc(c([nH]2)c3ccncc3)c4ccc(cc4)F)[N+](=O)[O-]

Canonical_SMILES Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[N](=O)O

InChI 1/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)/f/h24H

InChI_3D 1S/C20H14FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)(H,26,27)

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,9,10,11,12,13,15,14,17,16,18,19,20,27,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:25.5/rA:40nCCCCCCCCCCCCCCCCCCCCNNNN+O-OFHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s3d4;s1d2;s9d10;s5d6;s7d8;s13;s15d18;s14;s11d12;s18d20;s19s20;s16;s24;d24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;/rC:2.0807,-3.2448,0;.6753,-4.2622,0;-3.2166,-1.7117,0;-2.6776,-.0626,0;2.6702,-4.0591,0;1.2648,-5.0765,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0417,0;1.0863,-3.3505,0;;2.2652,-4.979,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;2.8516,-5.789,0;3.8463,-5.6862,0;2.4433,-6.7019,0;-5.3357,-.1065,0;2.2842,-2.7881,0;.1779,-4.3129,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.1674,-4.0062,0;1.0593,-5.5323,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2864,-1.4304,0;

Duplicates DB17040_t0;DB17040_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17040_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17040_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17040_t0.sdf

Formula	C₂₀H₁₃FN₄O₂
MW	360.35
InChIKey	BGIYKDUASORTBB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	5.2676
PSA	91.23
MR	99.8902
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.72032
PM7_Total_Energy_ev	-4428.77004
PM7_Electronic_Energy_ev	-31482.94221
PM7_Dipole_Debye	3.72466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.812
PM7_COSMO_Area_square_ang	361.07
PM7_COSMO_Volue_cubic_ang	402.75
PM7_Electron_Affinity_ev	1.812
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.5685
PM7_Electronigativity_ev	5.5685
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	4.127271695727406
OPENEYE_Name	4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1~{H}-imidazol-5-yl]pyridine
SMILES	c1cc(ccc1c2nc(c([nH]2)c3ccncc3)c4ccc(cc4)F)[N+](=O)[O-]
Canonical_SMILES	Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)[N](=O)O
InChI	1/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)/f/h24H
InChI_3D	1S/C20H14FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)(H,26,27)
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,9,10,11,12,13,15,14,17,16,18,19,20,27,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:25.5/rA:40nCCCCCCCCCCCCCCCCCCCCNNNN+O-OFHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s3d4;s1d2;s9d10;s5d6;s7d8;s13;s15d18;s14;s11d12;s18d20;s19s20;s16;s24;d24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;/rC:2.0807,-3.2448,0;.6753,-4.2622,0;-3.2166,-1.7117,0;-2.6776,-.0626,0;2.6702,-4.0591,0;1.2648,-5.0765,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4742,-1.0417,0;1.0863,-3.3505,0;;2.2652,-4.979,0;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;.4999,-2.5405,0;0,2.0104,0;-.5017,-2.5378,0;.811,-1.5855,0;2.8516,-5.789,0;3.8463,-5.6862,0;2.4433,-6.7019,0;-5.3357,-.1065,0;2.2842,-2.7881,0;.1779,-4.3129,0;-3.1128,-2.2008,0;-2.305,.2708,0;3.1674,-4.0062,0;1.0593,-5.5323,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2864,-1.4304,0;
Duplicates	DB17040_t0;DB17040_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17040_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17040_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17040_t0.sdf