CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190608_p0 (2532849)

Formula C₂₃H₃₀FN₃O₄

MW 431.51

InChIKey UQNFLCPEGKXRMK-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

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 0.84

logP 3.5579

PSA 75.01

MR 121.952

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.00371

PM7_Total_Energy_ev -5433.66462

PM7_Electronic_Energy_ev -48111.13309

PM7_Dipole_Debye 8.42443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 425.68

PM7_COSMO_Volue_cubic_ang 520.54

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.807795583677686

OPENEYE_Name 1-cyclopropyl-7-[4-(diethylamino)-1-piperidyl]-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1F)N3CCC(CC3)N(CC)CC)OC)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES CCN(C1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)CC

InChI 1/C23H30FN3O4/c1-4-25(5-2)14-8-10-26(11-9-14)20-18(24)12-16-19(22(20)31-3)27(15-6-7-15)13-17(21(16)28)23(29)30/h12-15H,4-11H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H30FN3O4/c1-4-25(5-2)14-8-10-26(11-9-14)20-18(24)12-16-19(22(20)31-3)27(15-6-7-15)13-17(21(16)28)23(29)30/h12-15H,4-11H2,1-3H3,(H,29,30)

AuxInfo 1/1/N:19,20,21,22,23,11,12,13,14,15,16,1,7,18,17,2,9,6,3,4,8,5,10,31,26,25,24,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(29,30)/F:19,20,21,22,23,11,12,13,14,15,16,1,7,18,17,2,9,6,3,4,8,5,10,31,26,25,24,27,29,28,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;s13s14;;;;s19;s20;s3s7s17;s4s15s16;s18s22s23;d8;d10;s10;s5s21;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:.8707,-.4993,0;1.7371,0,0;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;3.6025,2.6843,0;2.9622,3.4525,0;-1.7484,3.0115,0;-2.6115,1.5063,0;-.8764,2.5114,0;-1.7395,1.0063,0;2.6154,2.5125,0;-2.6115,2.5064,0;-5.0146,.3183,0;-5.623,3.7286,0;1.7367,3.7685,0;-4.6745,1.2587,0;-4.9786,2.9638,0;2.6125,1.5125,0;-.8675,1.5063,0;-4.3343,2.1991,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;2.1233,2.6011,0;-2.7844,2.9755,0;-4.5444,.1482,0;-5.4848,.4884,0;-5.1847,-.1519,0;-6.0053,3.4064,0;-5.2406,4.0507,0;-5.9451,4.111,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-5.1447,1.4288,0;-4.2043,1.0886,0;-4.5963,3.286,0;-5.361,2.6417,0;5.6441,-.2694,0;

Duplicates CHEMBL5190608_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p0.sdf

Formula	C₂₃H₃₀FN₃O₄
MW	431.51
InChIKey	UQNFLCPEGKXRMK-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
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	0.84
logP	3.5579
PSA	75.01
MR	121.952
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.00371
PM7_Total_Energy_ev	-5433.66462
PM7_Electronic_Energy_ev	-48111.13309
PM7_Dipole_Debye	8.42443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	425.68
PM7_COSMO_Volue_cubic_ang	520.54
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.807795583677686
OPENEYE_Name	1-cyclopropyl-7-[4-(diethylamino)-1-piperidyl]-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1F)N3CCC(CC3)N(CC)CC)OC)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	CCN(C1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)CC
InChI	1/C23H30FN3O4/c1-4-25(5-2)14-8-10-26(11-9-14)20-18(24)12-16-19(22(20)31-3)27(15-6-7-15)13-17(21(16)28)23(29)30/h12-15H,4-11H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H30FN3O4/c1-4-25(5-2)14-8-10-26(11-9-14)20-18(24)12-16-19(22(20)31-3)27(15-6-7-15)13-17(21(16)28)23(29)30/h12-15H,4-11H2,1-3H3,(H,29,30)
AuxInfo	1/1/N:19,20,21,22,23,11,12,13,14,15,16,1,7,18,17,2,9,6,3,4,8,5,10,31,26,25,24,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(29,30)/F:19,20,21,22,23,11,12,13,14,15,16,1,7,18,17,2,9,6,3,4,8,5,10,31,26,25,24,27,29,28,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;s13s14;;;;s19;s20;s3s7s17;s4s15s16;s18s22s23;d8;d10;s10;s5s21;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s29;/rC:.8707,-.4993,0;1.7371,0,0;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;3.6025,2.6843,0;2.9622,3.4525,0;-1.7484,3.0115,0;-2.6115,1.5063,0;-.8764,2.5114,0;-1.7395,1.0063,0;2.6154,2.5125,0;-2.6115,2.5064,0;-5.0146,.3183,0;-5.623,3.7286,0;1.7367,3.7685,0;-4.6745,1.2587,0;-4.9786,2.9638,0;2.6125,1.5125,0;-.8675,1.5063,0;-4.3343,2.1991,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;.8707,3.2685,0;-.8653,-.5013,0;.8712,-.9993,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;2.1233,2.6011,0;-2.7844,2.9755,0;-4.5444,.1482,0;-5.4848,.4884,0;-5.1847,-.1519,0;-6.0053,3.4064,0;-5.2406,4.0507,0;-5.9451,4.111,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-5.1447,1.4288,0;-4.2043,1.0886,0;-4.5963,3.286,0;-5.361,2.6417,0;5.6441,-.2694,0;
Duplicates	CHEMBL5190608_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p0.sdf