CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104882_p7 (5074)

Formula C₂₅H₂₄F₃N₃O₄

MW 487.48

InChIKey NQIRFNASTMCVRY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 4.3144

PSA 76.21

MR 132.191

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.98102

PM7_Total_Energy_ev -6526.21051

PM7_Electronic_Energy_ev -56701.83313

PM7_Dipole_Debye 47.86248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.823

PM7_LUMO_Energy_ev -2.455

PM7_COSMO_Area_square_ang 445.41

PM7_COSMO_Volue_cubic_ang 550.15

PM7_Electron_Affinity_ev 2.455

PM7_Ionization_Energy_ev 6.823

PM7_Energy_Gap_ev 4.368

PM7_Global_Hardness_ev 2.184

PM7_Global_Softness_ev 0.45787545787545786

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.546

PM7_Electrophilicity_ev 4.926813415750916

OPENEYE_Name 7-(4-benzylpiperazin-4-ium-1-yl)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-quinoline-3-carboxylate

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)[O-])OC(F)F

Canonical_SMILES FC(Oc1c(N2CC[NH+](CC2)Cc2ccccc2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F

InChI 1/C25H24F3N3O4/c26-19-12-17-20(31(16-6-7-16)14-18(22(17)32)24(33)34)23(35-25(27)28)21(19)30-10-8-29(9-11-30)13-15-4-2-1-3-5-15/h1-5,12,14,16,25H,6-11,13H2,(H,33,34)/f/h29H

InChI_3D 1S/C25H24F3N3O4/c26-19-12-17-20(31(16-6-7-16)14-18(22(17)32)24(33)34)23(35-25(27)28)21(19)30-10-8-29(9-11-30)13-15-4-2-1-3-5-15/h1-5,12,14,16,25H,6-11,13H2,(H,33,34)/p+1

AuxInfo 1/1/N:1,2,3,4,5,17,18,21,22,19,20,6,24,13,8,23,7,15,12,9,10,14,11,16,25,33,34,35,28,27,26,29,30,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(27,28)(33,34)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;;d9s10;s6d10;;s7;d13s14;s15;;s17;;;s19;s20;s17s18;s8;;s9s13s23;s10s19s20;s21s22s24;d14;d16;s16;s11s25;s12;s25;s25;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s28;/rC:-7.946,2.0298,0;-7.6113,2.9722,0;-7.3016,1.265,0;-6.6222,3.1516,0;-6.3126,1.4444,0;.8707,-.4993,0;1.7371,0,0;-5.9678,2.3886,0;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;3.6046,3.4343,0;2.9644,4.2025,0;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-4.9839,2.567,0;.0047,3.0185,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-8.4379,1.9406,0;-7.9351,3.3531,0;-7.471,.7946,0;-6.4549,3.6227,0;-5.9904,1.062,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-5.0731,3.059,0;-4.8947,2.0751,0;-.4283,3.2685,0;-3.4335,3.349,0;

Duplicates CHEMBL104882_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p7.sdf

Formula	C₂₅H₂₄F₃N₃O₄
MW	487.48
InChIKey	NQIRFNASTMCVRY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	4.3144
PSA	76.21
MR	132.191
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.98102
PM7_Total_Energy_ev	-6526.21051
PM7_Electronic_Energy_ev	-56701.83313
PM7_Dipole_Debye	47.86248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.823
PM7_LUMO_Energy_ev	-2.455
PM7_COSMO_Area_square_ang	445.41
PM7_COSMO_Volue_cubic_ang	550.15
PM7_Electron_Affinity_ev	2.455
PM7_Ionization_Energy_ev	6.823
PM7_Energy_Gap_ev	4.368
PM7_Global_Hardness_ev	2.184
PM7_Global_Softness_ev	0.45787545787545786
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.546
PM7_Electrophilicity_ev	4.926813415750916
OPENEYE_Name	7-(4-benzylpiperazin-4-ium-1-yl)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-quinoline-3-carboxylate
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)[O-])OC(F)F
Canonical_SMILES	FC(Oc1c(N2CC[NH+](CC2)Cc2ccccc2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F
InChI	1/C25H24F3N3O4/c26-19-12-17-20(31(16-6-7-16)14-18(22(17)32)24(33)34)23(35-25(27)28)21(19)30-10-8-29(9-11-30)13-15-4-2-1-3-5-15/h1-5,12,14,16,25H,6-11,13H2,(H,33,34)/f/h29H
InChI_3D	1S/C25H24F3N3O4/c26-19-12-17-20(31(16-6-7-16)14-18(22(17)32)24(33)34)23(35-25(27)28)21(19)30-10-8-29(9-11-30)13-15-4-2-1-3-5-15/h1-5,12,14,16,25H,6-11,13H2,(H,33,34)/p+1
AuxInfo	1/1/N:1,2,3,4,5,17,18,21,22,19,20,6,24,13,8,23,7,15,12,9,10,14,11,16,25,33,34,35,28,27,26,29,30,31,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(27,28)(33,34)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;;d9s10;s6d10;;s7;d13s14;s15;;s17;;;s19;s20;s17s18;s8;;s9s13s23;s10s19s20;s21s22s24;d14;d16;s16;s11s25;s12;s25;s25;s1;s2;s3;s4;s5;s6;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s28;/rC:-7.946,2.0298,0;-7.6113,2.9722,0;-7.3016,1.265,0;-6.6222,3.1516,0;-6.3126,1.4444,0;.8707,-.4993,0;1.7371,0,0;-5.9678,2.3886,0;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;3.6046,3.4343,0;2.9644,4.2025,0;-2.3813,1.3745,0;-1.5183,2.8794,0;-3.2532,1.8744,0;-2.3903,3.3794,0;2.6176,3.2625,0;-4.9839,2.567,0;.0047,3.0185,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,2.5185,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-8.4379,1.9406,0;-7.9351,3.3531,0;-7.471,.7946,0;-6.4549,3.6227,0;-5.9904,1.062,0;.8712,-.9993,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.058,.993,0;-2.7012,.9902,0;-1.3483,3.3496,0;-1.0258,2.7931,0;-3.4219,1.4038,0;-3.7462,1.9579,0;-2.7113,3.7627,0;-2.0693,3.7627,0;2.1255,3.3511,0;-5.0731,3.059,0;-4.8947,2.0751,0;-.4283,3.2685,0;-3.4335,3.349,0;
Duplicates	CHEMBL104882_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p7.sdf