CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11732_p7 (9437)

Formula C₁₉H₁₉F₃N₃O₂

MW 378.38

InChIKey XEDHVZKDSYZQBF-DOTBTYJLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.5008

PSA 63.5

MR 98.2144

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.21117

PM7_Total_Energy_ev -5129.36857

PM7_Electronic_Energy_ev -36794.03009

PM7_Dipole_Debye 23.92151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.817

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 369.78

PM7_COSMO_Volue_cubic_ang 421.74

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 11.817

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -7.7425

PM7_Electronigativity_ev 7.7425

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 7.356277610749785

OPENEYE_Name 2,4,6-trifluoro-~{N}-[6-(1-methylpiperidin-1-ium-4-carbonyl)-2-pyridyl]benzamide

SMILES c1cc(nc(c1)NC(=O)c2c(cc(cc2F)F)F)C(=O)C3CC[NH+](CC3)C

Canonical_SMILES Fc1cc(F)c(c(c1)F)C(=O)Nc1cccc(n1)C(=O)[C@@H]1CC[N@@H+](CC1)C

InChI 1/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)/p+1/fC19H19F3N3O2/h24-25H/q+1

InChI_3D 1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)/p+1

AuxInfo 1/1/N:19,1,2,3,14,15,16,17,4,5,18,7,8,9,10,11,6,13,12,25,26,27,20,22,21,24,23/E:(5,6)(7,8)(9,10)(13,14)(21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+NOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s4d6;d5s6;s2;d3;s6;s10;;;s14;s15;s13s14s15;;d10s11;s16s17s19;s11s12;d12;d13;s7;s8;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4729,5.0003,0;4.3404,3.4976,0;2.6054,3.4976,0;4.3404,4.5028,0;2.6054,4.5028,0;3.4729,2.9899,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;-1.735,2.0001,0;-1.3973,4.6895,0;-2.7241,3.5717,0;-2.0449,5.4583,0;-3.3718,4.3404,0;-1.7402,3.7501,0;-3.0355,7.0376,0;0,2.0104,0;-3.0355,5.2876,0;1.735,2.0001,0;.8734,3.5027,0;-2.5995,1.4976,0;5.2057,5.004,0;1.7401,5.004,0;3.4729,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4729,5.5003,0;4.7742,3.2489,0;-.9642,4.4396,0;-1.0763,5.0729,0;-3.1564,3.3204,0;-2.5513,3.1025,0;-1.6119,5.7083,0;-2.215,5.9285,0;-3.8063,4.5879,0;-3.6917,3.9561,0;-1.2477,3.6638,0;-2.5355,7.0376,0;-3.5355,7.0376,0;-3.0355,7.5376,0;2.1673,1.7489,0;-3.5282,5.3725,0;

Duplicates DB11732_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11732_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11732_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11732_p7.sdf

Formula	C₁₉H₁₉F₃N₃O₂
MW	378.38
InChIKey	XEDHVZKDSYZQBF-DOTBTYJLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.5008
PSA	63.5
MR	98.2144
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.21117
PM7_Total_Energy_ev	-5129.36857
PM7_Electronic_Energy_ev	-36794.03009
PM7_Dipole_Debye	23.92151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.817
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	369.78
PM7_COSMO_Volue_cubic_ang	421.74
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	11.817
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-7.7425
PM7_Electronigativity_ev	7.7425
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	7.356277610749785
OPENEYE_Name	2,4,6-trifluoro-~{N}-[6-(1-methylpiperidin-1-ium-4-carbonyl)-2-pyridyl]benzamide
SMILES	c1cc(nc(c1)NC(=O)c2c(cc(cc2F)F)F)C(=O)C3CC[NH+](CC3)C
Canonical_SMILES	Fc1cc(F)c(c(c1)F)C(=O)Nc1cccc(n1)C(=O)[C@@H]1CC[N@@H+](CC1)C
InChI	1/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)/p+1/fC19H19F3N3O2/h24-25H/q+1
InChI_3D	1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)/p+1
AuxInfo	1/1/N:19,1,2,3,14,15,16,17,4,5,18,7,8,9,10,11,6,13,12,25,26,27,20,22,21,24,23/E:(5,6)(7,8)(9,10)(13,14)(21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+NOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s4d6;d5s6;s2;d3;s6;s10;;;s14;s15;s13s14s15;;d10s11;s16s17s19;s11s12;d12;d13;s7;s8;s9;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s22;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4729,5.0003,0;4.3404,3.4976,0;2.6054,3.4976,0;4.3404,4.5028,0;2.6054,4.5028,0;3.4729,2.9899,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;-1.735,2.0001,0;-1.3973,4.6895,0;-2.7241,3.5717,0;-2.0449,5.4583,0;-3.3718,4.3404,0;-1.7402,3.7501,0;-3.0355,7.0376,0;0,2.0104,0;-3.0355,5.2876,0;1.735,2.0001,0;.8734,3.5027,0;-2.5995,1.4976,0;5.2057,5.004,0;1.7401,5.004,0;3.4729,1.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4729,5.5003,0;4.7742,3.2489,0;-.9642,4.4396,0;-1.0763,5.0729,0;-3.1564,3.3204,0;-2.5513,3.1025,0;-1.6119,5.7083,0;-2.215,5.9285,0;-3.8063,4.5879,0;-3.6917,3.9561,0;-1.2477,3.6638,0;-2.5355,7.0376,0;-3.5355,7.0376,0;-3.0355,7.5376,0;2.1673,1.7489,0;-3.5282,5.3725,0;
Duplicates	DB11732_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11732_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11732_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11732_p7.sdf