CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102882 (2992)

Formula C₂₅H₂₆F₃N₃O₅

MW 505.5

InChIKey RXILPTTUFHLRGL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 4.4863

PSA 84.24

MR 135.585

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.47476

PM7_Total_Energy_ev -6852.27771

PM7_Electronic_Energy_ev -60959.42803

PM7_Dipole_Debye 5.38172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 452.86

PM7_COSMO_Volue_cubic_ang 563.52

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 3.185734160958904

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

SMILES c1ccc(c(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C(C)C)C(=O)O)OC(F)F)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(cc(c2=O)C(=O)O)C(C)C

InChI 1/C25H26F3N3O5/c1-14(2)31-13-16(24(33)34)22(32)15-12-17(26)21(23(20(15)31)36-25(27)28)30-10-8-29(9-11-30)18-6-4-5-7-19(18)35-3/h4-7,12-14,25H,8-11H2,1-3H3,(H,33,34)/f/h33H

InChI_3D 1S/C25H26F3N3O5/c1-14(2)31-13-16(24(33)34)22(32)15-12-17(26)21(23(20(15)31)36-25(27)28)30-10-8-29(9-11-30)18-6-4-5-7-19(18)35-3/h4-7,12-14,25H,8-11H2,1-3H3,(H,33,34)

AuxInfo 1/1/N:21,22,23,1,2,3,4,17,18,19,20,5,13,24,6,15,12,7,10,8,9,14,11,16,25,34,35,36,27,28,26,29,30,31,32,33/E:(1,2)(8,9)(10,11)(27,28)(33,34)/F:21,22,23,1,2,3,4,17,18,19,20,5,13,24,6,15,12,7,10,8,9,14,11,16,25,34,35,36,27,28,26,29,31,30,32,33/E:(1,2)(8,9)(10,11)(27,28)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;;s21s22;;s8s13s24;s7s17s18;s9s19s20;d14;d16;s16;s10s23;s11s25;s12;s25;s25;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s31;/rC:-5.8646,3.3664,0;-5.8734,4.3664,0;-4.997,2.869,0;-5.0059,4.8742,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-4.1295,4.3819,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;2.6205,4.2625,0;3.6176,3.2596,0;-3.2724,5.887,0;2.6176,3.2625,0;.0047,3.0185,0;2.6125,1.5125,0;-3.262,2.8793,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-3.2664,4.887,0;.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;-5.0103,5.3742,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;2.1176,3.2639,0;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL102882

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102882.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102882.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102882.sdf

Formula	C₂₅H₂₆F₃N₃O₅
MW	505.5
InChIKey	RXILPTTUFHLRGL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	4.4863
PSA	84.24
MR	135.585
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.47476
PM7_Total_Energy_ev	-6852.27771
PM7_Electronic_Energy_ev	-60959.42803
PM7_Dipole_Debye	5.38172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	452.86
PM7_COSMO_Volue_cubic_ang	563.52
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	3.185734160958904
OPENEYE_Name	8-(difluoromethoxy)-6-fluoro-1-isopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C(C)C)C(=O)O)OC(F)F)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)c1c(F)cc2c(c1OC(F)F)n(cc(c2=O)C(=O)O)C(C)C
InChI	1/C25H26F3N3O5/c1-14(2)31-13-16(24(33)34)22(32)15-12-17(26)21(23(20(15)31)36-25(27)28)30-10-8-29(9-11-30)18-6-4-5-7-19(18)35-3/h4-7,12-14,25H,8-11H2,1-3H3,(H,33,34)/f/h33H
InChI_3D	1S/C25H26F3N3O5/c1-14(2)31-13-16(24(33)34)22(32)15-12-17(26)21(23(20(15)31)36-25(27)28)30-10-8-29(9-11-30)18-6-4-5-7-19(18)35-3/h4-7,12-14,25H,8-11H2,1-3H3,(H,33,34)
AuxInfo	1/1/N:21,22,23,1,2,3,4,17,18,19,20,5,13,24,6,15,12,7,10,8,9,14,11,16,25,34,35,36,27,28,26,29,30,31,32,33/E:(1,2)(8,9)(10,11)(27,28)(33,34)/F:21,22,23,1,2,3,4,17,18,19,20,5,13,24,6,15,12,7,10,8,9,14,11,16,25,34,35,36,27,28,26,29,31,30,32,33/E:(1,2)(8,9)(10,11)(27,28)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;;s21s22;;s8s13s24;s7s17s18;s9s19s20;d14;d16;s16;s10s23;s11s25;s12;s25;s25;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s31;/rC:-5.8646,3.3664,0;-5.8734,4.3664,0;-4.997,2.869,0;-5.0059,4.8742,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;-4.1295,4.3819,0;.8707,1.5185,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;2.6205,4.2625,0;3.6176,3.2596,0;-3.2724,5.887,0;2.6176,3.2625,0;.0047,3.0185,0;2.6125,1.5125,0;-3.262,2.8793,0;-1.5181,1.8794,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-3.2664,4.887,0;.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;-5.0103,5.3742,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7221,3.7658,0;-2.0789,3.7686,0;-3.4318,1.4092,0;-3.7543,1.9656,0;-1.3582,3.355,0;-1.0339,2.8009,0;-2.0688,.9961,0;-2.7109,.996,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;3.6191,3.7596,0;3.6161,2.7596,0;4.1176,3.2581,0;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;2.1176,3.2639,0;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL102882
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102882.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102882.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102882.sdf