CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105639 (5847)

Formula C₂₄H₂₁F₄N₃O₄

MW 491.45

InChIKey HKHDYYAARNAJSL-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 4.3708

PSA 75.01

MR 126.937

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.49864

PM7_Total_Energy_ev -6831.56476

PM7_Electronic_Energy_ev -56268.82135

PM7_Dipole_Debye 4.09299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 437.31

PM7_COSMO_Volue_cubic_ang 532.25

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 3.260362155388471

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

SMILES c1cc(ccc1N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F)F

Canonical_SMILES FC(Oc1c(N2CCN(CC2)c2ccc(cc2)F)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F

InChI 1/C24H21F4N3O4/c25-13-1-3-14(4-2-13)29-7-9-30(10-8-29)20-18(26)11-16-19(22(20)35-24(27)28)31(15-5-6-15)12-17(21(16)32)23(33)34/h1-4,11-12,15,24H,5-10H2,(H,33,34)/f/h33H

InChI_3D 1S/C24H21F4N3O4/c25-13-1-3-14(4-2-13)29-7-9-30(10-8-29)20-18(26)11-16-19(22(20)35-24(27)28)31(15-5-6-15)12-17(21(16)32)23(33)34/h1-4,11-12,15,24H,5-10H2,(H,33,34)

AuxInfo 1/1/N:3,4,1,2,17,18,19,20,21,22,5,13,11,7,23,6,15,12,8,9,14,10,16,24,32,33,34,35,26,27,25,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(27,28)(33,34)/F:3,4,1,2,17,18,19,20,21,22,5,13,11,7,23,6,15,12,8,9,14,10,16,24,32,33,34,35,26,27,25,28,30,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s6;;d8s9;s3d4;s5d9;;s6;d13s14;s15;;s17;;;s19;s20;s17s18;;s8s13s23;s7s19s20;s9s21s22;d14;d16;s16;s10s24;s11;s12;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;/rC:-4.9926,2.8717,0;-4.1295,4.3768,0;-5.8646,3.3717,0;-5.0016,4.8768,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;-5.8735,4.3768,0;;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;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;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;.8707,2.5185,0;-6.741,4.8743,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-4.9904,2.3717,0;-3.6969,4.6275,0;-6.2961,3.1192,0;-5.0016,5.3768,0;.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;-2.7221,3.7658,0;-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;2.1255,3.3511,0;-.4283,3.2685,0;5.6441,-.2694,0;

Duplicates CHEMBL105639

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105639.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105639.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105639.sdf

Formula	C₂₄H₂₁F₄N₃O₄
MW	491.45
InChIKey	HKHDYYAARNAJSL-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	4.3708
PSA	75.01
MR	126.937
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.49864
PM7_Total_Energy_ev	-6831.56476
PM7_Electronic_Energy_ev	-56268.82135
PM7_Dipole_Debye	4.09299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	437.31
PM7_COSMO_Volue_cubic_ang	532.25
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	3.260362155388471
OPENEYE_Name	1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(ccc1N2CCN(CC2)c3c(c4c(cc3F)c(=O)c(cn4C5CC5)C(=O)O)OC(F)F)F
Canonical_SMILES	FC(Oc1c(N2CCN(CC2)c2ccc(cc2)F)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F
InChI	1/C24H21F4N3O4/c25-13-1-3-14(4-2-13)29-7-9-30(10-8-29)20-18(26)11-16-19(22(20)35-24(27)28)31(15-5-6-15)12-17(21(16)32)23(33)34/h1-4,11-12,15,24H,5-10H2,(H,33,34)/f/h33H
InChI_3D	1S/C24H21F4N3O4/c25-13-1-3-14(4-2-13)29-7-9-30(10-8-29)20-18(26)11-16-19(22(20)35-24(27)28)31(15-5-6-15)12-17(21(16)32)23(33)34/h1-4,11-12,15,24H,5-10H2,(H,33,34)
AuxInfo	1/1/N:3,4,1,2,17,18,19,20,21,22,5,13,11,7,23,6,15,12,8,9,14,10,16,24,32,33,34,35,26,27,25,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(27,28)(33,34)/F:3,4,1,2,17,18,19,20,21,22,5,13,11,7,23,6,15,12,8,9,14,10,16,24,32,33,34,35,26,27,25,28,30,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s6;;d8s9;s3d4;s5d9;;s6;d13s14;s15;;s17;;;s19;s20;s17s18;;s8s13s23;s7s19s20;s9s21s22;d14;d16;s16;s10s24;s11;s12;s24;s24;s1;s2;s3;s4;s5;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s30;/rC:-4.9926,2.8717,0;-4.1295,4.3768,0;-5.8646,3.3717,0;-5.0016,4.8768,0;.8707,-.4993,0;1.7371,0,0;-4.1295,3.3768,0;1.7414,1.0089,0;0,1.0089,0;.8707,1.5185,0;-5.8735,4.3768,0;;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;-2.3988,3.3843,0;-3.2618,1.8794,0;-1.5269,2.8843,0;-2.3899,1.3794,0;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;.8707,2.5185,0;-6.741,4.8743,0;-.8653,-.5013,0;-.4953,2.1525,0;.5047,3.8845,0;-4.9904,2.3717,0;-3.6969,4.6275,0;-6.2961,3.1192,0;-5.0016,5.3768,0;.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;-2.7221,3.7658,0;-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;2.1255,3.3511,0;-.4283,3.2685,0;5.6441,-.2694,0;
Duplicates	CHEMBL105639
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105639.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105639.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105639.sdf