CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192773 (106318)

Formula C₁₇H₁₆FN₃O₄

MW 345.33

InChIKey MYYZZOHRULFPOQ-DCYBUDGMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP 1.5037

PSA 91.64

MR 95.446

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.58136

PM7_Total_Energy_ev -4508.26756

PM7_Electronic_Energy_ev -32483.4187

PM7_Dipole_Debye 10.26828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 336.51

PM7_COSMO_Volue_cubic_ang 381.76

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.960970447082597

OPENEYE_Name 1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CC(=O)NCC3)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES O=C1NCCN(C1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)/f/h19,24H

InChI_3D 1S/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)

AuxInfo 1/1/N:13,14,15,16,1,2,7,12,17,3,9,6,4,5,10,8,11,25,18,20,19,22,21,23,24/E:(1,2)(24,25)/F:13,14,15,16,1,2,7,12,17,3,9,6,4,5,10,8,11,25,18,20,19,22,21,24,23/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;s9;s10;;s13;;s15;s13s14;s10s15;s4s7s17;s5s12s16;d8;d10;d11;s11;s6;s1;s2;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;/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;-1.7482,3.0112,0;4.3437,-.5122,0;-.8763,2.5113,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.6112,1.5063,0;-1.7392,1.0063,0;2.6176,3.2625,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;-1.7526,4.0112,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-.7076,2.9819,0;-.3833,2.4278,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;-3.0451,2.755,0;5.6441,-.2695,0;

Duplicates ChEBI192773

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192773.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192773.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192773.sdf

Formula	C₁₇H₁₆FN₃O₄
MW	345.33
InChIKey	MYYZZOHRULFPOQ-DCYBUDGMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	1.5037
PSA	91.64
MR	95.446
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.58136
PM7_Total_Energy_ev	-4508.26756
PM7_Electronic_Energy_ev	-32483.4187
PM7_Dipole_Debye	10.26828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	336.51
PM7_COSMO_Volue_cubic_ang	381.76
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.960970447082597
OPENEYE_Name	1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CC(=O)NCC3)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	O=C1NCCN(C1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)/f/h19,24H
InChI_3D	1S/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)
AuxInfo	1/1/N:13,14,15,16,1,2,7,12,17,3,9,6,4,5,10,8,11,25,18,20,19,22,21,23,24/E:(1,2)(24,25)/F:13,14,15,16,1,2,7,12,17,3,9,6,4,5,10,8,11,25,18,20,19,22,21,24,23/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;s9;s10;;s13;;s15;s13s14;s10s15;s4s7s17;s5s12s16;d8;d10;d11;s11;s6;s1;s2;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;/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;-1.7482,3.0112,0;4.3437,-.5122,0;-.8763,2.5113,0;3.6046,3.4343,0;2.9644,4.2025,0;-2.6112,1.5063,0;-1.7392,1.0063,0;2.6176,3.2625,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;-1.7526,4.0112,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-.7076,2.9819,0;-.3833,2.4278,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;-3.0451,2.755,0;5.6441,-.2695,0;
Duplicates	ChEBI192773
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192773.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192773.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192773.sdf