CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190608_p7 (2532850)

Formula C₂₃H₃₀FN₃O₄

MW 431.51

InChIKey UQNFLCPEGKXRMK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

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 1.21

logP 2.1408

PSA 76.21

MR 123.21

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.46546

PM7_Total_Energy_ev -5430.24511

PM7_Electronic_Energy_ev -48268.64202

PM7_Dipole_Debye 56.16664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.447

PM7_LUMO_Energy_ev -2.292

PM7_COSMO_Area_square_ang 426.81

PM7_COSMO_Volue_cubic_ang 525.19

PM7_Electron_Affinity_ev 2.292

PM7_Ionization_Energy_ev 6.447

PM7_Energy_Gap_ev 4.155

PM7_Global_Hardness_ev 2.0775

PM7_Global_Softness_ev 0.4813477737665463

PM7_Chemical_Potential_ev -4.3695

PM7_Electronigativity_ev 4.3695

PM7_Back_Donation_Energy_ev -0.519375

PM7_Electrophilicity_ev 4.595073465703971

OPENEYE_Name 1-cyclopropyl-7-[4-(diethylammonio)-1-piperidyl]-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CCC(CC3)[NH+](CC)CC)OC)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES COc1c(N2CCC(CC2)[NH+](CC)CC)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1

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/h25H

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)/p+1

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:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.6115,1.5063,0;-1.7484,3.0115,0;-1.7395,1.0063,0;-.8764,2.5114,0;2.6154,2.5125,0;-2.6115,2.5064,0;-3.9079,6.0252,0;-5.0932,3.4571,0;1.7367,3.7685,0;-3.5622,5.0868,0;-4.1549,3.8028,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2165,4.1485,0;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;-3.104,1.5927,0;-2.7815,1.0362,0;-1.4285,3.3957,0;-2.0717,3.3929,0;-2.0605,.623,0;-1.4184,.623,0;-.3834,2.428,0;-.7077,2.9821,0;2.1233,2.6011,0;-3.1038,2.4186,0;-3.4388,6.198,0;-4.3771,5.8523,0;-4.0808,6.4943,0;-4.9203,2.9879,0;-5.2661,3.9262,0;-5.5624,3.2842,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-4.0314,4.914,0;-3.0931,5.2597,0;-4.3277,4.2719,0;-3.982,3.3336,0;-2.7474,4.3213,0;

Duplicates CHEMBL5190608_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p7.sdf

Formula	C₂₃H₃₀FN₃O₄
MW	431.51
InChIKey	UQNFLCPEGKXRMK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
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	1.21
logP	2.1408
PSA	76.21
MR	123.21
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.46546
PM7_Total_Energy_ev	-5430.24511
PM7_Electronic_Energy_ev	-48268.64202
PM7_Dipole_Debye	56.16664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.447
PM7_LUMO_Energy_ev	-2.292
PM7_COSMO_Area_square_ang	426.81
PM7_COSMO_Volue_cubic_ang	525.19
PM7_Electron_Affinity_ev	2.292
PM7_Ionization_Energy_ev	6.447
PM7_Energy_Gap_ev	4.155
PM7_Global_Hardness_ev	2.0775
PM7_Global_Softness_ev	0.4813477737665463
PM7_Chemical_Potential_ev	-4.3695
PM7_Electronigativity_ev	4.3695
PM7_Back_Donation_Energy_ev	-0.519375
PM7_Electrophilicity_ev	4.595073465703971
OPENEYE_Name	1-cyclopropyl-7-[4-(diethylammonio)-1-piperidyl]-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CCC(CC3)[NH+](CC)CC)OC)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	COc1c(N2CCC(CC2)[NH+](CC)CC)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
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/h25H
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)/p+1
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:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-2.6115,1.5063,0;-1.7484,3.0115,0;-1.7395,1.0063,0;-.8764,2.5114,0;2.6154,2.5125,0;-2.6115,2.5064,0;-3.9079,6.0252,0;-5.0932,3.4571,0;1.7367,3.7685,0;-3.5622,5.0868,0;-4.1549,3.8028,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2165,4.1485,0;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;-3.104,1.5927,0;-2.7815,1.0362,0;-1.4285,3.3957,0;-2.0717,3.3929,0;-2.0605,.623,0;-1.4184,.623,0;-.3834,2.428,0;-.7077,2.9821,0;2.1233,2.6011,0;-3.1038,2.4186,0;-3.4388,6.198,0;-4.3771,5.8523,0;-4.0808,6.4943,0;-4.9203,2.9879,0;-5.2661,3.9262,0;-5.5624,3.2842,0;1.4867,4.2015,0;1.9867,3.3355,0;2.1697,4.0185,0;-4.0314,4.914,0;-3.0931,5.2597,0;-4.3277,4.2719,0;-3.982,3.3336,0;-2.7474,4.3213,0;
Duplicates	CHEMBL5190608_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190608_p7.sdf