CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109132_p0 (9788)

Formula C₂₀H₂₂FN₃O₃

MW 371.41

InChIKey SQBJAHAACMVOOI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 2.4846

PSA 65.78

MR 109.287

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.47973

PM7_Total_Energy_ev -4661.39975

PM7_Electronic_Energy_ev -36253.32126

PM7_Dipole_Debye 8.71721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 383.3

PM7_COSMO_Volue_cubic_ang 441.13

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.778134984025559

OPENEYE_Name 7-(4-allylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(cc(c1F)N3CCN(CC3)CC=C)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES C=CCN1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1

InChI 1/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)

AuxInfo 1/1/N:10,11,13,14,20,17,18,15,16,1,2,7,19,3,9,6,4,5,8,12,27,23,22,21,24,25,26/E:(3,4)(6,7)(8,9)(26,27)/F:10,11,13,14,20,17,18,15,16,1,2,7,19,3,9,6,4,5,8,12,27,23,22,21,24,26,25/E:(3,4)(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;d10;s9;;s13;;;s15;s16;s13s14;s11;s4s7s19;s5s15s16;s17s18s20;d8;d12;s12;s6;s1;s2;s7;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s26;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3493,4.5011,0;-4.3464,3.5011,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4789,3.0037,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-4.7831,4.7499,0;-3.917,4.7524,0;-4.7786,3.2499,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-3.2301,3.4375,0;-3.7276,2.57,0;5.6441,-.2695,0;

Duplicates CHEMBL109132_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p0.sdf

Formula	C₂₀H₂₂FN₃O₃
MW	371.41
InChIKey	SQBJAHAACMVOOI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	2.4846
PSA	65.78
MR	109.287
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.47973
PM7_Total_Energy_ev	-4661.39975
PM7_Electronic_Energy_ev	-36253.32126
PM7_Dipole_Debye	8.71721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	383.3
PM7_COSMO_Volue_cubic_ang	441.13
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.778134984025559
OPENEYE_Name	7-(4-allylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(cc(c1F)N3CCN(CC3)CC=C)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	C=CCN1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1
InChI	1/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H22FN3O3/c1-2-5-22-6-8-23(9-7-22)18-11-17-14(10-16(18)21)19(25)15(20(26)27)12-24(17)13-3-4-13/h2,10-13H,1,3-9H2,(H,26,27)
AuxInfo	1/1/N:10,11,13,14,20,17,18,15,16,1,2,7,19,3,9,6,4,5,8,12,27,23,22,21,24,25,26/E:(3,4)(6,7)(8,9)(26,27)/F:10,11,13,14,20,17,18,15,16,1,2,7,19,3,9,6,4,5,8,12,27,23,22,21,24,26,25/E:(3,4)(6,7)(8,9)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;d10;s9;;s13;;;s15;s16;s13s14;s11;s4s7s19;s5s15s16;s17s18s20;d8;d12;s12;s6;s1;s2;s7;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s26;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.3493,4.5011,0;-4.3464,3.5011,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7306,1.0014,0;-.8677,2.5063,0;-2.6026,1.5014,0;-1.7396,3.0063,0;2.6176,3.2625,0;-3.4789,3.0037,0;2.6125,1.5125,0;-.8675,1.5063,0;-2.6114,2.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-4.7831,4.7499,0;-3.917,4.7524,0;-4.7786,3.2499,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-1.4074,.6199,0;-2.0505,.6171,0;-.6976,2.9765,0;-.3752,2.4201,0;-2.7713,1.0307,0;-3.0956,1.5848,0;-2.0607,3.3896,0;-1.4186,3.3897,0;2.1255,3.3511,0;-3.2301,3.4375,0;-3.7276,2.57,0;5.6441,-.2695,0;
Duplicates	CHEMBL109132_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109132_p0.sdf