CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11393_p7 (9156)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey QMLVECGLEOSESV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 2.2835

PSA 66.98

MR 103.803

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.74326

PM7_Total_Energy_ev -4508.21735

PM7_Electronic_Energy_ev -35116.10968

PM7_Dipole_Debye 47.59989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.664

PM7_LUMO_Energy_ev -2.493

PM7_COSMO_Area_square_ang 349.38

PM7_COSMO_Volue_cubic_ang 411.51

PM7_Electron_Affinity_ev 2.493

PM7_Ionization_Energy_ev 6.664

PM7_Energy_Gap_ev 4.171

PM7_Global_Hardness_ev 2.0855

PM7_Global_Softness_ev 0.4795013186286262

PM7_Chemical_Potential_ev -4.5785

PM7_Electronigativity_ev 4.5785

PM7_Back_Donation_Energy_ev -0.521375

PM7_Electrophilicity_ev 5.025812095420762

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-[(1~{S},4~{S},5~{R})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(cc(c1F)N3CC4CC3C[NH+]4C)n(cc(c2=O)C(=O)[O-])C5CC5

Canonical_SMILES C[N@@H+]1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/f/h21H

InChI_3D 1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/p+1/t11-,12-/m0/s1

AuxInfo 1/1/N:19,11,12,13,1,2,15,14,7,16,17,18,3,9,6,4,5,8,10,26,22,21,20,23,24,25/E:(2,3)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;;s11s12;s13s14;s13s15;;s4s7s16;s5s14s18;s15s17s19;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s22;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.5238,1.6409,0;-1.7465,.9928,0;-1.7539,3.0236,0;2.6176,3.2625,0;-2.6337,1.492,0;-.8683,2.5063,0;-2.9779,3.4486,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6329,2.51,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.5872,1.145,0;-1.0609,1.4519,0;-2.0644,.6069,0;-1.4224,.6121,0;-1.4319,3.4061,0;-2.076,3.406,0;2.1255,3.3511,0;-3.0654,1.2398,0;-.4347,2.7554,0;-2.5086,3.6211,0;-3.4472,3.2761,0;-3.1505,3.9179,0;-3.1252,2.4226,0;

Duplicates DB11393_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p7.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	QMLVECGLEOSESV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	2.2835
PSA	66.98
MR	103.803
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.74326
PM7_Total_Energy_ev	-4508.21735
PM7_Electronic_Energy_ev	-35116.10968
PM7_Dipole_Debye	47.59989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.664
PM7_LUMO_Energy_ev	-2.493
PM7_COSMO_Area_square_ang	349.38
PM7_COSMO_Volue_cubic_ang	411.51
PM7_Electron_Affinity_ev	2.493
PM7_Ionization_Energy_ev	6.664
PM7_Energy_Gap_ev	4.171
PM7_Global_Hardness_ev	2.0855
PM7_Global_Softness_ev	0.4795013186286262
PM7_Chemical_Potential_ev	-4.5785
PM7_Electronigativity_ev	4.5785
PM7_Back_Donation_Energy_ev	-0.521375
PM7_Electrophilicity_ev	5.025812095420762
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[(1~{S},4~{S},5~{R})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC4CC3C[NH+]4C)n(cc(c2=O)C(=O)[O-])C5CC5
Canonical_SMILES	C[N@@H+]1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/f/h21H
InChI_3D	1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/p+1/t11-,12-/m0/s1
AuxInfo	1/1/N:19,11,12,13,1,2,15,14,7,16,17,18,3,9,6,4,5,8,10,26,22,21,20,23,24,25/E:(2,3)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNNN+OOO-FHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;s11;;;;s11s12;s13s14;s13s15;;s4s7s16;s5s14s18;s15s17s19;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s22;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.5238,1.6409,0;-1.7465,.9928,0;-1.7539,3.0236,0;2.6176,3.2625,0;-2.6337,1.492,0;-.8683,2.5063,0;-2.9779,3.4486,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6329,2.51,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.5872,1.145,0;-1.0609,1.4519,0;-2.0644,.6069,0;-1.4224,.6121,0;-1.4319,3.4061,0;-2.076,3.406,0;2.1255,3.3511,0;-3.0654,1.2398,0;-.4347,2.7554,0;-2.5086,3.6211,0;-3.4472,3.2761,0;-3.1505,3.9179,0;-3.1252,2.4226,0;
Duplicates	DB11393_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p7.sdf