CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103107_p0 (3200)

Formula C₁₄H₁₃F₃N₄O₃

MW 342.28

InChIKey IYXBJZAVSPAHPJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP 1.4323

PSA 87.46

MR 85.643

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.58363

PM7_Total_Energy_ev -4921.76878

PM7_Electronic_Energy_ev -33060.18004

PM7_Dipole_Debye 8.25301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 309.23

PM7_COSMO_Volue_cubic_ang 350.71

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.6644974365547296

OPENEYE_Name 1-(difluoromethyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid

SMILES c1c2c(nc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C(F)F

Canonical_SMILES FC(n1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F)F

InChI 1/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)/f/h23H

InChI_3D 1S/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)

AuxInfo 1/1/N:10,11,12,13,1,6,2,8,3,7,4,5,9,14,22,23,24,16,15,18,17,19,20,21/E:(1,2)(3,4)(16,17)(23,24)/F:10,11,12,13,1,6,2,8,3,7,4,5,9,14,22,23,24,16,15,18,17,19,21,20/E:(1,2)(3,4)(16,17)/rA:37nCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;d4s5;s10s11;s4s6s14;s5s12s13;d7;d9;s9;s3;s14;s14;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s21;/rC:.8707,-.4993,0;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6154,2.5125,0;.8707,1.5185,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;1.6154,2.5154,0;3.6154,2.5096,0;.8712,-.9993,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.6169,3.0125,0;-3.0451,2.755,0;5.6441,-.2694,0;

Duplicates CHEMBL103107_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p0.sdf

Formula	C₁₄H₁₃F₃N₄O₃
MW	342.28
InChIKey	IYXBJZAVSPAHPJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	1.4323
PSA	87.46
MR	85.643
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.58363
PM7_Total_Energy_ev	-4921.76878
PM7_Electronic_Energy_ev	-33060.18004
PM7_Dipole_Debye	8.25301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	309.23
PM7_COSMO_Volue_cubic_ang	350.71
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.6644974365547296
OPENEYE_Name	1-(difluoromethyl)-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid
SMILES	c1c2c(nc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C(F)F
Canonical_SMILES	FC(n1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F)F
InChI	1/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)/f/h23H
InChI_3D	1S/C14H13F3N4O3/c15-9-5-7-10(22)8(13(23)24)6-21(14(16)17)11(7)19-12(9)20-3-1-18-2-4-20/h5-6,14,18H,1-4H2,(H,23,24)
AuxInfo	1/1/N:10,11,12,13,1,6,2,8,3,7,4,5,9,14,22,23,24,16,15,18,17,19,20,21/E:(1,2)(3,4)(16,17)(23,24)/F:10,11,12,13,1,6,2,8,3,7,4,5,9,14,22,23,24,16,15,18,17,19,21,20/E:(1,2)(3,4)(16,17)/rA:37nCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s2;d6s7;s8;;;s10;s11;;d4s5;s10s11;s4s6s14;s5s12s13;d7;d9;s9;s3;s14;s14;s1;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s21;/rC:.8707,-.4993,0;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;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6154,2.5125,0;.8707,1.5185,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;1.6154,2.5154,0;3.6154,2.5096,0;.8712,-.9993,0;3.9191,1.2491,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.6169,3.0125,0;-3.0451,2.755,0;5.6441,-.2694,0;
Duplicates	CHEMBL103107_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103107_p0.sdf