CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104145 (4285)

Formula C₂₃H₂₁F₃N₄O₄

MW 474.44

InChIKey AVSJOAGBKLJMBP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 3.6267

PSA 87.9

MR 124.774

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.24815

PM7_Total_Energy_ev -6429.46131

PM7_Electronic_Energy_ev -54550.34388

PM7_Dipole_Debye 7.02858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 420.95

PM7_COSMO_Volue_cubic_ang 516.56

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.647

PM7_Global_Hardness_ev 3.8235

PM7_Global_Softness_ev 0.2615404733882568

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.955875

PM7_Electrophilicity_ev 3.2816908918530143

OPENEYE_Name 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid

SMILES c1ccnc(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F

Canonical_SMILES FC(Oc1c(N2CCN(CC2)c2ccccn2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F

InChI 1/C23H21F3N4O4/c24-16-11-14-18(30(13-4-5-13)12-15(20(14)31)22(32)33)21(34-23(25)26)19(16)29-9-7-28(8-10-29)17-3-1-2-6-27-17/h1-3,6,11-13,23H,4-5,7-10H2,(H,32,33)/f/h32H

InChI_3D 1S/C23H21F3N4O4/c24-16-11-14-18(30(13-4-5-13)12-15(20(14)31)22(32)33)21(34-23(25)26)19(16)29-9-7-28(8-10-29)17-3-1-2-6-27-17/h1-3,6,11-13,23H,4-5,7-10H2,(H,32,33)

AuxInfo 1/1/N:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,10,11,7,8,13,9,15,23,32,33,34,24,27,26,25,28,29,30,31/E:(4,5)(7,8)(9,10)(25,26)(32,33)/F:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,10,11,7,8,13,9,15,23,32,33,34,24,27,26,25,28,30,29,31/E:(4,5)(7,8)(9,10)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s6;;d7s8;s4d8;d3;;s6;d12s13;s14;;s16;;;s18;s19;s16s17;;d5s11;s7s12s22;s8s18s19;s11s20s21;d13;d15;s15;s9s23;s10;s23;s23;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s30;/rC:-5.8646,3.3665,0;-5.8734,4.3664,0;-4.997,2.869,0;.8707,-.4993,0;-5.0059,4.8742,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;-4.1295,3.3768,0;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;.0047,3.0185,0;-4.1295,4.3819,0;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;-6.2961,3.1139,0;-6.3082,4.6132,0;-4.9948,2.369,0;.8712,-.9993,0;-5.0103,5.3742,0;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;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL104145

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104145.sdf

Formula	C₂₃H₂₁F₃N₄O₄
MW	474.44
InChIKey	AVSJOAGBKLJMBP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	3.6267
PSA	87.9
MR	124.774
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.24815
PM7_Total_Energy_ev	-6429.46131
PM7_Electronic_Energy_ev	-54550.34388
PM7_Dipole_Debye	7.02858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	420.95
PM7_COSMO_Volue_cubic_ang	516.56
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.647
PM7_Global_Hardness_ev	3.8235
PM7_Global_Softness_ev	0.2615404733882568
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.955875
PM7_Electrophilicity_ev	3.2816908918530143
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILES	c1ccnc(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F
Canonical_SMILES	FC(Oc1c(N2CCN(CC2)c2ccccn2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F
InChI	1/C23H21F3N4O4/c24-16-11-14-18(30(13-4-5-13)12-15(20(14)31)22(32)33)21(34-23(25)26)19(16)29-9-7-28(8-10-29)17-3-1-2-6-27-17/h1-3,6,11-13,23H,4-5,7-10H2,(H,32,33)/f/h32H
InChI_3D	1S/C23H21F3N4O4/c24-16-11-14-18(30(13-4-5-13)12-15(20(14)31)22(32)33)21(34-23(25)26)19(16)29-9-7-28(8-10-29)17-3-1-2-6-27-17/h1-3,6,11-13,23H,4-5,7-10H2,(H,32,33)
AuxInfo	1/1/N:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,10,11,7,8,13,9,15,23,32,33,34,24,27,26,25,28,29,30,31/E:(4,5)(7,8)(9,10)(25,26)(32,33)/F:1,2,3,16,17,5,20,21,18,19,4,12,22,6,14,10,11,7,8,13,9,15,23,32,33,34,24,27,26,25,28,30,29,31/E:(4,5)(7,8)(9,10)(25,26)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s6;;d7s8;s4d8;d3;;s6;d12s13;s14;;s16;;;s18;s19;s16s17;;d5s11;s7s12s22;s8s18s19;s11s20s21;d13;d15;s15;s9s23;s10;s23;s23;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s30;/rC:-5.8646,3.3665,0;-5.8734,4.3664,0;-4.997,2.869,0;.8707,-.4993,0;-5.0059,4.8742,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;;-4.1295,3.3768,0;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;.0047,3.0185,0;-4.1295,4.3819,0;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;-6.2961,3.1139,0;-6.3082,4.6132,0;-4.9948,2.369,0;.8712,-.9993,0;-5.0103,5.3742,0;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;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL104145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104145.sdf