CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185007_p7 (2526762)

Formula C₂₆H₃₆FN₃O₄

MW 473.59

InChIKey QVYRWFPITAUEAD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 8

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 2.65

logP 4.8819

PSA 76.21

MR 141.251

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.07067

PM7_Total_Energy_ev -5880.33365

PM7_Electronic_Energy_ev -52843.73346

PM7_Dipole_Debye 50.31235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.64

PM7_LUMO_Energy_ev -2.177

PM7_COSMO_Area_square_ang 502.05

PM7_COSMO_Volue_cubic_ang 591

PM7_Electron_Affinity_ev 2.177

PM7_Ionization_Energy_ev 6.64

PM7_Energy_Gap_ev 4.463

PM7_Global_Hardness_ev 2.2315

PM7_Global_Softness_ev 0.44812906116961687

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -0.557875

PM7_Electrophilicity_ev 4.35466552767197

OPENEYE_Name 1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate

SMILES c1c2c(c(c(c1F)N3CC[NH+](CC3)CCCCCCCC)OC)n(cc(c2=O)C(=O)[O-])C4CC4

Canonical_SMILES CCCCCCCC[NH+]1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)/f/h28H

InChI_3D 1S/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)/p+1

AuxInfo 1/1/N:18,19,20,21,22,23,24,25,11,12,26,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,34,29,28,27,30,31,32,33/E:(9,10)(12,13)(14,15)(32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s18;s20;s21;s22;s23;s24;s25;s3s7s17;s4s13s14;s15s16s26;d8;d10;s10;s5s19;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;3.6046,3.4343,0;2.9644,4.2025,0;-1.5183,2.8794,0;-2.3813,1.3745,0;-2.3903,3.3794,0;-3.2532,1.8744,0;2.6176,3.2625,0;-6.2632,11.0986,0;.0047,3.7685,0;-5.9202,10.1592,0;-5.5772,9.2199,0;-5.2342,8.2805,0;-4.8912,7.3412,0;-4.5482,6.4019,0;-4.2052,5.4625,0;-3.8622,4.5232,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.0258,2.7931,0;-1.3483,3.3496,0;-2.7012,.9902,0;-2.058,.993,0;-2.0693,3.7627,0;-2.7113,3.7627,0;-3.7462,1.9579,0;-3.4219,1.4038,0;2.1255,3.3511,0;-5.7935,11.2701,0;-6.7328,10.9271,0;-6.4347,11.5682,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-6.3898,9.9877,0;-5.4505,10.3307,0;-6.0469,9.0484,0;-5.1075,9.3914,0;-5.7039,8.109,0;-4.7645,8.452,0;-5.3609,7.1697,0;-4.4215,7.5127,0;-5.0179,6.2304,0;-4.0785,6.5734,0;-4.6749,5.291,0;-3.7355,5.634,0;-4.3319,4.3517,0;-3.3926,4.6947,0;-3.754,2.7901,0;

Duplicates CHEMBL5185007_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p7.sdf

Formula	C₂₆H₃₆FN₃O₄
MW	473.59
InChIKey	QVYRWFPITAUEAD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	8
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	2.65
logP	4.8819
PSA	76.21
MR	141.251
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.07067
PM7_Total_Energy_ev	-5880.33365
PM7_Electronic_Energy_ev	-52843.73346
PM7_Dipole_Debye	50.31235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.64
PM7_LUMO_Energy_ev	-2.177
PM7_COSMO_Area_square_ang	502.05
PM7_COSMO_Volue_cubic_ang	591
PM7_Electron_Affinity_ev	2.177
PM7_Ionization_Energy_ev	6.64
PM7_Energy_Gap_ev	4.463
PM7_Global_Hardness_ev	2.2315
PM7_Global_Softness_ev	0.44812906116961687
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-0.557875
PM7_Electrophilicity_ev	4.35466552767197
OPENEYE_Name	1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octylpiperazin-4-ium-1-yl)-4-oxo-quinoline-3-carboxylate
SMILES	c1c2c(c(c(c1F)N3CC[NH+](CC3)CCCCCCCC)OC)n(cc(c2=O)C(=O)[O-])C4CC4
Canonical_SMILES	CCCCCCCC[NH+]1CCN(CC1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)/f/h28H
InChI_3D	1S/C26H36FN3O4/c1-3-4-5-6-7-8-11-28-12-14-29(15-13-28)23-21(27)16-19-22(25(23)34-2)30(18-9-10-18)17-20(24(19)31)26(32)33/h16-18H,3-15H2,1-2H3,(H,32,33)/p+1
AuxInfo	1/1/N:18,19,20,21,22,23,24,25,11,12,26,15,16,13,14,1,7,17,2,9,6,3,4,8,5,10,34,29,28,27,30,31,32,33/E:(9,10)(12,13)(14,15)(32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;d7s8;s9;;s11;;;s13;s14;s11s12;;;s18;s20;s21;s22;s23;s24;s25;s3s7s17;s4s13s14;s15s16s26;d8;d10;s10;s5s19;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;3.6046,3.4343,0;2.9644,4.2025,0;-1.5183,2.8794,0;-2.3813,1.3745,0;-2.3903,3.3794,0;-3.2532,1.8744,0;2.6176,3.2625,0;-6.2632,11.0986,0;.0047,3.7685,0;-5.9202,10.1592,0;-5.5772,9.2199,0;-5.2342,8.2805,0;-4.8912,7.3412,0;-4.5482,6.4019,0;-4.2052,5.4625,0;-3.8622,4.5232,0;2.6125,1.5125,0;-1.5181,1.8794,0;-3.262,2.8793,0;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;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.0258,2.7931,0;-1.3483,3.3496,0;-2.7012,.9902,0;-2.058,.993,0;-2.0693,3.7627,0;-2.7113,3.7627,0;-3.7462,1.9579,0;-3.4219,1.4038,0;2.1255,3.3511,0;-5.7935,11.2701,0;-6.7328,10.9271,0;-6.4347,11.5682,0;-.2453,3.3355,0;.2547,4.2015,0;-.4283,4.0185,0;-6.3898,9.9877,0;-5.4505,10.3307,0;-6.0469,9.0484,0;-5.1075,9.3914,0;-5.7039,8.109,0;-4.7645,8.452,0;-5.3609,7.1697,0;-4.4215,7.5127,0;-5.0179,6.2304,0;-4.0785,6.5734,0;-4.6749,5.291,0;-3.7355,5.634,0;-4.3319,4.3517,0;-3.3926,4.6947,0;-3.754,2.7901,0;
Duplicates	CHEMBL5185007_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185007_p7.sdf