CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108391_p0 (8967)

Formula C₁₆H₁₆F₃N₃O₃

MW 355.32

InChIKey KYIMNSQBNASOGH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

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 -0.98

logP 1.6596

PSA 65.78

MR 92.6563

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.18829

PM7_Total_Energy_ev -5021.36684

PM7_Electronic_Energy_ev -34988.96276

PM7_Dipole_Debye 6.99046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 330.46

PM7_COSMO_Volue_cubic_ang 376.73

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.1592795614722005

OPENEYE_Name 6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CCN(CC3)C)F)n(cc(c2=O)C(=O)O)CF

Canonical_SMILES FCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F

InChI 1/C16H16F3N3O3/c1-20-2-4-21(5-3-20)14-11(18)6-9-13(12(14)19)22(8-17)7-10(15(9)23)16(24)25/h6-7H,2-5,8H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C16H16F3N3O3/c1-20-2-4-21(5-3-20)14-11(18)6-9-13(12(14)19)22(8-17)7-10(15(9)23)16(24)25/h6-7H,2-5,8H2,1H3,(H,24,25)

AuxInfo 1/1/N:15,13,14,11,12,1,7,16,2,9,5,6,3,4,8,10,25,23,24,19,18,17,20,21,22/E:(2,3)(4,5)(24,25)/F:15,13,14,11,12,1,7,16,2,9,5,6,3,4,8,10,25,23,24,19,18,17,20,22,21/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;;s11;s12;;;s3s7s16;s4s11s12;s13s14s15;d8;d10;s10;s5;s6;s16;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;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;-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;.8707,2.5185,0;2.6183,3.5125,0;.8712,-.9993,0;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;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;2.1154,2.514,0;3.1154,2.511,0;5.6441,-.2694,0;

Duplicates CHEMBL108391_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108391_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108391_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108391_p0.sdf

Formula	C₁₆H₁₆F₃N₃O₃
MW	355.32
InChIKey	KYIMNSQBNASOGH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
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	-0.98
logP	1.6596
PSA	65.78
MR	92.6563
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.18829
PM7_Total_Energy_ev	-5021.36684
PM7_Electronic_Energy_ev	-34988.96276
PM7_Dipole_Debye	6.99046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	330.46
PM7_COSMO_Volue_cubic_ang	376.73
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.1592795614722005
OPENEYE_Name	6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCN(CC3)C)F)n(cc(c2=O)C(=O)O)CF
Canonical_SMILES	FCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
InChI	1/C16H16F3N3O3/c1-20-2-4-21(5-3-20)14-11(18)6-9-13(12(14)19)22(8-17)7-10(15(9)23)16(24)25/h6-7H,2-5,8H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C16H16F3N3O3/c1-20-2-4-21(5-3-20)14-11(18)6-9-13(12(14)19)22(8-17)7-10(15(9)23)16(24)25/h6-7H,2-5,8H2,1H3,(H,24,25)
AuxInfo	1/1/N:15,13,14,11,12,1,7,16,2,9,5,6,3,4,8,10,25,23,24,19,18,17,20,21,22/E:(2,3)(4,5)(24,25)/F:15,13,14,11,12,1,7,16,2,9,5,6,3,4,8,10,25,23,24,19,18,17,20,22,21/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCNNNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;d7s8;s9;;;s11;s12;;;s3s7s16;s4s11s12;s13s14s15;d8;d10;s10;s5;s6;s16;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s22;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;.8707,1.5185,0;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;-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;.8707,2.5185,0;2.6183,3.5125,0;.8712,-.9993,0;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;-3.2301,3.4375,0;-3.7276,2.57,0;-3.9126,3.2524,0;2.1154,2.514,0;3.1154,2.511,0;5.6441,-.2694,0;
Duplicates	CHEMBL108391_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108391_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108391_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108391_p0.sdf