CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00487_p0 (513)

Formula C₁₇H₂₀FN₃O₃

MW 333.36

InChIKey FHFYDNQZQSQIAI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 -1.1

logP 1.6134

PSA 65.78

MR 97.4543

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.61811

PM7_Total_Energy_ev -4267.67549

PM7_Electronic_Energy_ev -31423.9431

PM7_Dipole_Debye 8.86645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 340.35

PM7_COSMO_Volue_cubic_ang 386.5

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 2.782608288426995

OPENEYE_Name 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)C)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F

InChI 1/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,24,20,18,19,21,22,23/E:(4,5)(6,7)(23,24)/F:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,24,20,18,19,21,23,22/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;;s15;s4s7s17;s5s11s12;s13s14s16;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s23;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-3.4789,3.0037,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;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;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-3.7276,2.57,0;-3.2301,3.4375,0;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2695,0;

Duplicates DB00487_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p0.sdf

Formula	C₁₇H₂₀FN₃O₃
MW	333.36
InChIKey	FHFYDNQZQSQIAI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	-1.1
logP	1.6134
PSA	65.78
MR	97.4543
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.61811
PM7_Total_Energy_ev	-4267.67549
PM7_Electronic_Energy_ev	-31423.9431
PM7_Dipole_Debye	8.86645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	340.35
PM7_COSMO_Volue_cubic_ang	386.5
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	2.782608288426995
OPENEYE_Name	1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
InChI	1/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,24,20,18,19,21,22,23/E:(4,5)(6,7)(23,24)/F:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,24,20,18,19,21,23,22/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;s9;;;s11;s12;;;s15;s4s7s17;s5s11s12;s13s14s16;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s23;/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;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6183,3.5125,0;-3.4789,3.0037,0;2.6154,2.5125,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;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;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;-3.7276,2.57,0;-3.2301,3.4375,0;-3.9126,3.2524,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2695,0;
Duplicates	DB00487_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00487_p0.sdf