CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185805_s0_p0_t0 (100392)

Formula C₁₇H₂₀FN₃O₄

MW 349.36

InChIKey LJTKAUAKTFMWRP-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 1.5614

PSA 81.08

MR 100.581

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.44197

PM7_Total_Energy_ev -4559.96836

PM7_Electronic_Energy_ev -34428.86488

PM7_Dipole_Debye 6.07188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 343.82

PM7_COSMO_Volue_cubic_ang 402.45

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.6264085784987627

OPENEYE_Name (1~{S})-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-4-oxo-quinolin-1-ium-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)C)[N+](C=C(C2=O)C(=O)O)(CC)[O-]

Canonical_SMILES CC[N+]1(O)C=C(C(=O)O)C(=O)c2c1cc(N1CCN(CC1)C)c(c2)F

InChI 1/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10,25H,3-7H2,1-2H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,25,19,18,20,22,23,24,21/E:(4,5)(6,7)(23,24)/F:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,25,19,18,20,22,24,23,21/E:(4,5)(6,7)/CRV:21+1,25-1/rA:45cCCCCCCCCCCCCCCCCCNNN+O-OOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;d7s8;s9;;;s11;s12;;;s15;s4s11s12;s13s14s16;s5s7s17;s20;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s24;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;1.3296,3.0468,0;-3.4789,3.0037,0;1.9711,2.2797,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.6125,1.5125,0;3.2584,2.2759,0;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;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;1.7132,3.3676,0;.946,2.7261,0;1.0089,3.4304,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;1.5875,1.9589,0;2.3546,2.6004,0;5.6441,-.2695,0;

Duplicates ChEBI185805_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t0.sdf

Formula	C₁₇H₂₀FN₃O₄
MW	349.36
InChIKey	LJTKAUAKTFMWRP-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	1.5614
PSA	81.08
MR	100.581
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.44197
PM7_Total_Energy_ev	-4559.96836
PM7_Electronic_Energy_ev	-34428.86488
PM7_Dipole_Debye	6.07188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	343.82
PM7_COSMO_Volue_cubic_ang	402.45
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.6264085784987627
OPENEYE_Name	(1~{S})-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-4-oxo-quinolin-1-ium-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)C)[N+](C=C(C2=O)C(=O)O)(CC)[O-]
Canonical_SMILES	CC[N+]1(O)C=C(C(=O)O)C(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
InChI	1/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10,25H,3-7H2,1-2H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,25,19,18,20,22,23,24,21/E:(4,5)(6,7)(23,24)/F:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,25,19,18,20,22,24,23,21/E:(4,5)(6,7)/CRV:21+1,25-1/rA:45cCCCCCCCCCCCCCCCCCNNN+O-OOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;d7s8;s9;;;s11;s12;;;s15;s4s11s12;s13s14s16;s5s7s17;s20;d8;d10;s10;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s24;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-.8677,2.5063,0;-1.7306,1.0014,0;-1.7396,3.0063,0;-2.6026,1.5014,0;1.3296,3.0468,0;-3.4789,3.0037,0;1.9711,2.2797,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.6125,1.5125,0;3.2584,2.2759,0;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;-.3752,2.4201,0;-.6976,2.9765,0;-2.0505,.6171,0;-1.4074,.6199,0;-1.4186,3.3897,0;-2.0607,3.3896,0;-3.0956,1.5848,0;-2.7713,1.0307,0;1.7132,3.3676,0;.946,2.7261,0;1.0089,3.4304,0;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;1.5875,1.9589,0;2.3546,2.6004,0;5.6441,-.2695,0;
Duplicates	ChEBI185805_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t0.sdf