CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104882_p0 (5073)

Formula C₂₅H₂₄F₃N₃O₄

MW 487.48

InChIKey NQIRFNASTMCVRY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 1.21

logP 4.1002

PSA 75.01

MR 131.228

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.75977

PM7_Total_Energy_ev -6529.34207

PM7_Electronic_Energy_ev -56145.42976

PM7_Dipole_Debye 7.16715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.168

PM7_COSMO_Area_square_ang 447.14

PM7_COSMO_Volue_cubic_ang 548.81

PM7_Electron_Affinity_ev 1.168

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 3.296997825530826

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

SMILES c1ccc(cc1)CN2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F

Canonical_SMILES FC(Oc1c(N2CCN(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/h33H

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)

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:1,2,3,4,5,17,18,21,22,19,20,6,24,13,8,23,7,15,12,9,10,14,11,16,25,33,34,35,28,27,26,29,31,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-6.741,4.8743,0;-5.8779,5.3793,0;-6.741,3.8742,0;-5.0059,4.8793,0;-5.8689,3.3742,0;.8707,-.4993,0;1.7371,0,0;-4.997,3.8742,0;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;-4.1295,3.3768,0;.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;-7.1748,5.123,0;-5.8801,5.8793,0;-7.1736,3.6236,0;-4.5744,5.1319,0;-5.8689,2.8742,0;.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;-3.8808,3.8105,0;-4.3782,2.943,0;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL104882_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p0.sdf

Formula	C₂₅H₂₄F₃N₃O₄
MW	487.48
InChIKey	NQIRFNASTMCVRY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	1.21
logP	4.1002
PSA	75.01
MR	131.228
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.75977
PM7_Total_Energy_ev	-6529.34207
PM7_Electronic_Energy_ev	-56145.42976
PM7_Dipole_Debye	7.16715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.168
PM7_COSMO_Area_square_ang	447.14
PM7_COSMO_Volue_cubic_ang	548.81
PM7_Electron_Affinity_ev	1.168
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	3.296997825530826
OPENEYE_Name	7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1ccc(cc1)CN2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F
Canonical_SMILES	FC(Oc1c(N2CCN(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/h33H
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)
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:1,2,3,4,5,17,18,21,22,19,20,6,24,13,8,23,7,15,12,9,10,14,11,16,25,33,34,35,28,27,26,29,31,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-6.741,4.8743,0;-5.8779,5.3793,0;-6.741,3.8742,0;-5.0059,4.8793,0;-5.8689,3.3742,0;.8707,-.4993,0;1.7371,0,0;-4.997,3.8742,0;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;-4.1295,3.3768,0;.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;-7.1748,5.123,0;-5.8801,5.8793,0;-7.1736,3.6236,0;-4.5744,5.1319,0;-5.8689,2.8742,0;.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;-3.8808,3.8105,0;-4.3782,2.943,0;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL104882_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104882_p0.sdf