CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11393_p0 (9155)

Formula C₁₉H₂₀FN₃O₃

MW 357.39

InChIKey QMLVECGLEOSESV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

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 -0.74

logP 2.0693

PSA 65.78

MR 102.84

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.82128

PM7_Total_Energy_ev -4511.89502

PM7_Electronic_Energy_ev -34990.89208

PM7_Dipole_Debye 11.39447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 349.59

PM7_COSMO_Volue_cubic_ang 409.35

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 2.642536937627812

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

SMILES c1c2c(cc(c1F)N3CC4CC3CN4C)n(cc(c2=O)C(=O)O)C5CC5

Canonical_SMILES CN1C[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/h25H

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)/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:19,11,12,13,1,2,15,14,7,16,17,18,3,9,6,4,5,8,10,26,22,21,20,23,25,24/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.3152,2.0048,0;-.8683,2.5243,0;-2.6247,1.505,0;2.6176,3.2625,0;-1.7473,3.0379,0;-1.7309,1.0019,0;-3.4934,3.0198,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6255,2.523,0;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;-.9192,2.31,0;-.9182,1.7008,0;-.6958,2.9936,0;-.376,2.4369,0;-2.7922,1.0339,0;-3.1175,1.5898,0;2.1255,3.3511,0;-1.7476,3.5379,0;-1.7269,.5019,0;-3.7417,2.5858,0;-3.245,3.4537,0;-3.9273,3.2682,0;5.6441,-.2695,0;

Duplicates DB11393_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p0.sdf

Formula	C₁₉H₂₀FN₃O₃
MW	357.39
InChIKey	QMLVECGLEOSESV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
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	-0.74
logP	2.0693
PSA	65.78
MR	102.84
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.82128
PM7_Total_Energy_ev	-4511.89502
PM7_Electronic_Energy_ev	-34990.89208
PM7_Dipole_Debye	11.39447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	349.59
PM7_COSMO_Volue_cubic_ang	409.35
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	2.642536937627812
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[(1~{S},4~{S},5~{R})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CC4CC3CN4C)n(cc(c2=O)C(=O)O)C5CC5
Canonical_SMILES	CN1C[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/h25H
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)/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:19,11,12,13,1,2,15,14,7,16,17,18,3,9,6,4,5,8,10,26,22,21,20,23,25,24/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.3152,2.0048,0;-.8683,2.5243,0;-2.6247,1.505,0;2.6176,3.2625,0;-1.7473,3.0379,0;-1.7309,1.0019,0;-3.4934,3.0198,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6255,2.523,0;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;-.9192,2.31,0;-.9182,1.7008,0;-.6958,2.9936,0;-.376,2.4369,0;-2.7922,1.0339,0;-3.1175,1.5898,0;2.1255,3.3511,0;-1.7476,3.5379,0;-1.7269,.5019,0;-3.7417,2.5858,0;-3.245,3.4537,0;-3.9273,3.2682,0;5.6441,-.2695,0;
Duplicates	DB11393_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11393_p0.sdf