CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06334 (5794)

Formula C₂₂H₁₉FN₄O₂

MW 390.42

InChIKey SZMJVTADHFNAIS-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.4299

PSA 97.11

MR 110.007

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.51004

PM7_Total_Energy_ev -4759.0543

PM7_Electronic_Energy_ev -34521.75208

PM7_Dipole_Debye 5.69037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 420.39

PM7_COSMO_Volue_cubic_ang 463.18

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.102533297957018

OPENEYE_Name ~{N}-(2-amino-4-fluoro-phenyl)-4-[[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]methyl]benzamide

SMILES c1cc(cnc1)C=CC(=O)NCc2ccc(cc2)C(=O)Nc3ccc(cc3N)F

Canonical_SMILES O=C(/C=C/c1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccc(cc1N)F

InChI 1/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/f/h26-27H

InChI_3D 1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+

AuxInfo 1/1/N:1,2,5,6,18,3,4,8,7,19,10,9,11,22,13,14,12,17,16,15,21,20,29,24,23,26,25,28,27/E:(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;s3d4;s2d11;s5d6;s7;s9d15;s8d9;s13;w18;s12;s19;s14;d10s11;s16;s15s20;s21s22;d20;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;;6.9379,-2.0165,0;6.0683,-3.5178,0;6.0681,-1.5126,0;5.1985,-3.0139,0;9.5266,-4.5203,0;10.3964,-5.0242,0;11.2661,-3.5229,0;-.8675,1.5027,0;.8675,1.5027,0;6.9336,-3.0165,0;.8675,.4975,0;5.194,-2.0088,0;9.5309,-3.5203,0;10.3963,-3.019,0;11.2705,-4.528,0;1.7328,-.0038,0;2.5995,.495,0;7.7989,-3.5178,0;3.4648,-.0063,0;4.3287,-1.5075,0;0,2.0104,0;10.3963,-2.019,0;8.6656,-3.019,0;3.4634,-1.0063,0;7.7974,-4.5178,0;4.3316,.4925,0;12.1358,-5.0293,0;-1.3001,.2469,0;0,-.5,0;7.3717,-1.7677,0;6.0683,-4.0178,0;6.0703,-1.0126,0;4.7658,-3.2646,0;9.0929,-4.769,0;10.3942,-5.5242,0;11.6987,-3.2722,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.5793,-1.0749,0;4.0781,-1.9402,0;10.8293,-1.769,0;9.9633,-1.769,0;8.6664,-2.519,0;3.03,-1.2556,0;

Duplicates DB06334

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06334.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06334.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06334.sdf

Formula	C₂₂H₁₉FN₄O₂
MW	390.42
InChIKey	SZMJVTADHFNAIS-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.4299
PSA	97.11
MR	110.007
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.51004
PM7_Total_Energy_ev	-4759.0543
PM7_Electronic_Energy_ev	-34521.75208
PM7_Dipole_Debye	5.69037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	420.39
PM7_COSMO_Volue_cubic_ang	463.18
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.102533297957018
OPENEYE_Name	~{N}-(2-amino-4-fluoro-phenyl)-4-[[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]methyl]benzamide
SMILES	c1cc(cnc1)C=CC(=O)NCc2ccc(cc2)C(=O)Nc3ccc(cc3N)F
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccc(cc1N)F
InChI	1/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/f/h26-27H
InChI_3D	1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+
AuxInfo	1/1/N:1,2,5,6,18,3,4,8,7,19,10,9,11,22,13,14,12,17,16,15,21,20,29,24,23,26,25,28,27/E:(3,4)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;s3d4;s2d11;s5d6;s7;s9d15;s8d9;s13;w18;s12;s19;s14;d10s11;s16;s15s20;s21s22;d20;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s24;s24;s25;s26;/rC:-.8675,.4975,0;;6.9379,-2.0165,0;6.0683,-3.5178,0;6.0681,-1.5126,0;5.1985,-3.0139,0;9.5266,-4.5203,0;10.3964,-5.0242,0;11.2661,-3.5229,0;-.8675,1.5027,0;.8675,1.5027,0;6.9336,-3.0165,0;.8675,.4975,0;5.194,-2.0088,0;9.5309,-3.5203,0;10.3963,-3.019,0;11.2705,-4.528,0;1.7328,-.0038,0;2.5995,.495,0;7.7989,-3.5178,0;3.4648,-.0063,0;4.3287,-1.5075,0;0,2.0104,0;10.3963,-2.019,0;8.6656,-3.019,0;3.4634,-1.0063,0;7.7974,-4.5178,0;4.3316,.4925,0;12.1358,-5.0293,0;-1.3001,.2469,0;0,-.5,0;7.3717,-1.7677,0;6.0683,-4.0178,0;6.0703,-1.0126,0;4.7658,-3.2646,0;9.0929,-4.769,0;10.3942,-5.5242,0;11.6987,-3.2722,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;4.5793,-1.0749,0;4.0781,-1.9402,0;10.8293,-1.769,0;9.9633,-1.769,0;8.6664,-2.519,0;3.03,-1.2556,0;
Duplicates	DB06334
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06334.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06334.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06334.sdf