CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185805_s0_p0_t1 (100393)

Formula C₁₇H₂₀FN₃O₄

MW 349.36

InChIKey LJTKAUAKTFMWRP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

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 1.35

logP 1.8842

PSA 82.13

MR 103.124

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.9157

PM7_Total_Energy_ev -4557.10144

PM7_Electronic_Energy_ev -35069.50054

PM7_Dipole_Debye 39.92112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.214

PM7_LUMO_Energy_ev -2.344

PM7_COSMO_Area_square_ang 336.59

PM7_COSMO_Volue_cubic_ang 402.4

PM7_Electron_Affinity_ev 2.344

PM7_Ionization_Energy_ev 7.214

PM7_Energy_Gap_ev 4.87

PM7_Global_Hardness_ev 2.435

PM7_Global_Softness_ev 0.4106776180698152

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -0.60875

PM7_Electrophilicity_ev 4.689700410677618

OPENEYE_Name 1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-1,4-dioxo-quinoline-3-carboxylate

SMILES c1c2c(cc(c1F)N3CC[NH+](CC3)C)N(=O)(C=C(C2=O)C(=O)[O-])CC

Canonical_SMILES CC[N+]1(=O)C=C(C(=O)O)C(=O)c2c1cc(N1CC[N@H+](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/h19H

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/h8-10H,3-7H2,1-2H3,(H,23,24)/q+1/p+1

AuxInfo 1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,25,20,18,19,22,21,23,24/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+O-OOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;d7s8;s9;;;s11;s12;;;s15;s4s11s12;s5s7s17;s13s14s16;s10;d8;d10;d19;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/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;-3.2116,4.1501,0;1.9711,2.2797,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.6114,2.5063,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;3.2584,2.2759,0;-.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;-2.7419,4.3216,0;-3.6813,3.9786,0;-3.3831,4.6198,0;1.5875,1.9589,0;2.3546,2.6004,0;-3.1033,2.417,0;

Duplicates ChEBI185805_s0_p0_t1;ChEBI185805_s0_p7_t0;ChEBI185805_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t1.sdf

Formula	C₁₇H₂₀FN₃O₄
MW	349.36
InChIKey	LJTKAUAKTFMWRP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
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	1.35
logP	1.8842
PSA	82.13
MR	103.124
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.9157
PM7_Total_Energy_ev	-4557.10144
PM7_Electronic_Energy_ev	-35069.50054
PM7_Dipole_Debye	39.92112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.214
PM7_LUMO_Energy_ev	-2.344
PM7_COSMO_Area_square_ang	336.59
PM7_COSMO_Volue_cubic_ang	402.4
PM7_Electron_Affinity_ev	2.344
PM7_Ionization_Energy_ev	7.214
PM7_Energy_Gap_ev	4.87
PM7_Global_Hardness_ev	2.435
PM7_Global_Softness_ev	0.4106776180698152
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-0.60875
PM7_Electrophilicity_ev	4.689700410677618
OPENEYE_Name	1-ethyl-6-fluoro-7-(4-methylpiperazin-4-ium-1-yl)-1,4-dioxo-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CC[NH+](CC3)C)N(=O)(C=C(C2=O)C(=O)[O-])CC
Canonical_SMILES	CC[N+]1(=O)C=C(C(=O)O)C(=O)c2c1cc(N1CC[N@H+](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/h19H
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/h8-10H,3-7H2,1-2H3,(H,23,24)/q+1/p+1
AuxInfo	1/1/N:15,16,17,13,14,11,12,1,2,7,3,9,6,4,5,8,10,25,20,18,19,22,21,23,24/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNN+O-OOOFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;d7s8;s9;;;s11;s12;;;s15;s4s11s12;s5s7s17;s13s14s16;s10;d8;d10;d19;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/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;-3.2116,4.1501,0;1.9711,2.2797,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.6114,2.5063,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;3.2584,2.2759,0;-.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;-2.7419,4.3216,0;-3.6813,3.9786,0;-3.3831,4.6198,0;1.5875,1.9589,0;2.3546,2.6004,0;-3.1033,2.417,0;
Duplicates	ChEBI185805_s0_p0_t1;ChEBI185805_s0_p7_t0;ChEBI185805_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185805_s0_p0_t1.sdf