CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105721 (5933)

Formula C₂₄H₂₃F₄N₃O₅

MW 509.46

InChIKey DMYNKSPBDUIEEZ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

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 0.47

logP 3.8749

PSA 84.24

MR 130.829

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.92263

PM7_Total_Energy_ev -7154.31902

PM7_Electronic_Energy_ev -61200.84512

PM7_Dipole_Debye 7.13372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 448.66

PM7_COSMO_Volue_cubic_ang 551.72

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 7.092

PM7_Global_Hardness_ev 3.546

PM7_Global_Softness_ev 0.2820078962210942

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.8865

PM7_Electrophilicity_ev 3.290829244218838

OPENEYE_Name 8-(difluoromethoxy)-6-fluoro-1-(2-fluoroethyl)-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(cn4CCF)C(=O)O)OC(F)F)OC

Canonical_SMILES FCCn1cc(C(=O)O)c(=O)c2c1c(OC(F)F)c(N1CCN(CC1)c1ccccc1OC)c(c2)F

InChI 1/C24H23F4N3O5/c1-35-18-5-3-2-4-17(18)29-8-10-30(11-9-29)20-16(26)12-14-19(22(20)36-24(27)28)31(7-6-25)13-15(21(14)32)23(33)34/h2-5,12-13,24H,6-11H2,1H3,(H,33,34)/f/h33H

InChI_3D 1S/C24H23F4N3O5/c1-35-18-5-3-2-4-17(18)29-8-10-30(11-9-29)20-16(26)12-14-19(22(20)36-24(27)28)31(7-6-25)13-15(21(14)32)23(33)34/h2-5,12-13,24H,6-11H2,1H3,(H,33,34)

AuxInfo 1/1/N:21,1,2,3,4,23,22,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,34,33,35,36,26,27,25,28,29,30,31,32/E:(8,9)(10,11)(27,28)(33,34)/F:21,1,2,3,4,23,22,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,34,33,35,36,26,27,25,28,30,29,31,32/E:(8,9)(10,11)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;s22;;s8s13s22;s7s17s18;s9s19s20;d14;d16;s16;s10s21;s11s24;s12;s23;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;/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;-3.2724,5.887,0;2.6154,2.5125,0;2.6183,3.5125,0;.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;2.6212,4.5125,0;-.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;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;3.1154,2.511,0;2.1154,2.514,0;3.1183,3.511,0;2.1183,3.5139,0;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL105721

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105721.sdf

Formula	C₂₄H₂₃F₄N₃O₅
MW	509.46
InChIKey	DMYNKSPBDUIEEZ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
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	0.47
logP	3.8749
PSA	84.24
MR	130.829
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.92263
PM7_Total_Energy_ev	-7154.31902
PM7_Electronic_Energy_ev	-61200.84512
PM7_Dipole_Debye	7.13372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	448.66
PM7_COSMO_Volue_cubic_ang	551.72
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	7.092
PM7_Global_Hardness_ev	3.546
PM7_Global_Softness_ev	0.2820078962210942
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.8865
PM7_Electrophilicity_ev	3.290829244218838
OPENEYE_Name	8-(difluoromethoxy)-6-fluoro-1-(2-fluoroethyl)-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(cn4CCF)C(=O)O)OC(F)F)OC
Canonical_SMILES	FCCn1cc(C(=O)O)c(=O)c2c1c(OC(F)F)c(N1CCN(CC1)c1ccccc1OC)c(c2)F
InChI	1/C24H23F4N3O5/c1-35-18-5-3-2-4-17(18)29-8-10-30(11-9-29)20-16(26)12-14-19(22(20)36-24(27)28)31(7-6-25)13-15(21(14)32)23(33)34/h2-5,12-13,24H,6-11H2,1H3,(H,33,34)/f/h33H
InChI_3D	1S/C24H23F4N3O5/c1-35-18-5-3-2-4-17(18)29-8-10-30(11-9-29)20-16(26)12-14-19(22(20)36-24(27)28)31(7-6-25)13-15(21(14)32)23(33)34/h2-5,12-13,24H,6-11H2,1H3,(H,33,34)
AuxInfo	1/1/N:21,1,2,3,4,23,22,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,34,33,35,36,26,27,25,28,29,30,31,32/E:(8,9)(10,11)(27,28)(33,34)/F:21,1,2,3,4,23,22,17,18,19,20,5,13,6,15,12,7,10,8,9,14,11,16,24,34,33,35,36,26,27,25,28,30,29,31,32/E:(8,9)(10,11)(27,28)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s6;;d4s7;d8s9;s5d9;;s6;d13s14;s15;;;s17;s18;;;s22;;s8s13s22;s7s17s18;s9s19s20;d14;d16;s16;s10s21;s11s24;s12;s23;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s30;/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;-3.2724,5.887,0;2.6154,2.5125,0;2.6183,3.5125,0;.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;2.6212,4.5125,0;-.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;-3.7723,5.8841,0;-2.7724,5.89,0;-3.2753,6.387,0;3.1154,2.511,0;2.1154,2.514,0;3.1183,3.511,0;2.1183,3.5139,0;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL105721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105721.sdf