CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05470 (5459)

Formula C₁₉H₁₂F₄N₄O₂

MW 404.33

InChIKey FYSRKRZDBHOFAY-GZTFIZLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 5.0213

PSA 102.31

MR 95.3413

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.21715

PM7_Total_Energy_ev -5693.24439

PM7_Electronic_Energy_ev -41665.95606

PM7_Dipole_Debye 4.25069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 356.95

PM7_COSMO_Volue_cubic_ang 425.25

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 3.1740490875696175

OPENEYE_Name 6-(~{N}-carbamoyl-2,6-difluoro-anilino)-2-(2,4-difluorophenyl)pyridine-3-carboxamide

SMILES c1cc(c(c(c1)F)N(c2ccc(c(n2)c3ccc(cc3F)F)C(=O)N)C(=O)N)F

Canonical_SMILES Fc1ccc(c(c1)F)c1nc(ccc1C(=O)N)N(c1c(F)cccc1F)C(=O)N

InChI 1/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)/f/h24-25H2

InChI_3D 1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)

AuxInfo 1/1/N:1,4,5,6,2,3,7,8,12,9,10,13,14,15,17,16,11,18,19,26,27,28,29,21,22,20,23,24,25/E:(2,3)(12,13)(21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;s2;s3;;s6d8;s4d11;d5s11;s8d9;s9d10;s7;s10;;s16d17;s18;s19;s11s17s19;d18;d19;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;/rC:-2.4034,5.3783,0;3.2532,1.8655,0;;-3.265,4.8707,0;-1.53,4.8809,0;4.1207,2.3629,0;-.8675,.4975,0;3.262,3.8706,0;2.3856,2.3732,0;.8675,.4975,0;-2.3886,3.3732,0;4.1295,3.3629,0;-3.262,3.8707,0;-1.5181,3.8758,0;2.3856,3.3784,0;.8675,1.5027,0;-.8675,1.5027,0;1.7328,-.0038,0;-3.2502,1.8707,0;0,2.0104,0;1.7313,-1.0038,0;-3.2472,.8707,0;-2.3856,2.3732,0;2.5995,.495,0;-4.1177,2.3681,0;4.9992,3.8565,0;-4.1258,3.3668,0;-.6491,3.3809,0;1.5226,3.8835,0;-2.4071,5.8783,0;3.2509,1.3655,0;0,-.5,0;-3.6995,5.1181,0;-1.0992,5.1347,0;4.5522,2.1104,0;-1.3001,.2469,0;3.2664,4.3706,0;1.298,-1.2531,0;2.164,-1.2544,0;-3.6795,.6194,0;-2.8135,.622,0;

Duplicates DB05470

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05470.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05470.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05470.sdf

Formula	C₁₉H₁₂F₄N₄O₂
MW	404.33
InChIKey	FYSRKRZDBHOFAY-GZTFIZLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	5.0213
PSA	102.31
MR	95.3413
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.21715
PM7_Total_Energy_ev	-5693.24439
PM7_Electronic_Energy_ev	-41665.95606
PM7_Dipole_Debye	4.25069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	356.95
PM7_COSMO_Volue_cubic_ang	425.25
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	3.1740490875696175
OPENEYE_Name	6-(~{N}-carbamoyl-2,6-difluoro-anilino)-2-(2,4-difluorophenyl)pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)F)N(c2ccc(c(n2)c3ccc(cc3F)F)C(=O)N)C(=O)N)F
Canonical_SMILES	Fc1ccc(c(c1)F)c1nc(ccc1C(=O)N)N(c1c(F)cccc1F)C(=O)N
InChI	1/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)/f/h24-25H2
InChI_3D	1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
AuxInfo	1/1/N:1,4,5,6,2,3,7,8,12,9,10,13,14,15,17,16,11,18,19,26,27,28,29,21,22,20,23,24,25/E:(2,3)(12,13)(21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;s2;s3;;s6d8;s4d11;d5s11;s8d9;s9d10;s7;s10;;s16d17;s18;s19;s11s17s19;d18;d19;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;/rC:-2.4034,5.3783,0;3.2532,1.8655,0;;-3.265,4.8707,0;-1.53,4.8809,0;4.1207,2.3629,0;-.8675,.4975,0;3.262,3.8706,0;2.3856,2.3732,0;.8675,.4975,0;-2.3886,3.3732,0;4.1295,3.3629,0;-3.262,3.8707,0;-1.5181,3.8758,0;2.3856,3.3784,0;.8675,1.5027,0;-.8675,1.5027,0;1.7328,-.0038,0;-3.2502,1.8707,0;0,2.0104,0;1.7313,-1.0038,0;-3.2472,.8707,0;-2.3856,2.3732,0;2.5995,.495,0;-4.1177,2.3681,0;4.9992,3.8565,0;-4.1258,3.3668,0;-.6491,3.3809,0;1.5226,3.8835,0;-2.4071,5.8783,0;3.2509,1.3655,0;0,-.5,0;-3.6995,5.1181,0;-1.0992,5.1347,0;4.5522,2.1104,0;-1.3001,.2469,0;3.2664,4.3706,0;1.298,-1.2531,0;2.164,-1.2544,0;-3.6795,.6194,0;-2.8135,.622,0;
Duplicates	DB05470
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05470.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05470.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05470.sdf