CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192734 (2535157)

Formula C₁₈H₂₂FN₃O₃

MW 347.39

InChIKey MOMCHYGXXYBDCD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 3.8397

PSA 97.35

MR 96.8254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.43158

PM7_Total_Energy_ev -4419.04314

PM7_Electronic_Energy_ev -33862.34223

PM7_Dipole_Debye 8.21843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 348.39

PM7_COSMO_Volue_cubic_ang 402.47

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.622632501260716

OPENEYE_Name 5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

SMILES c1c2c(c(c(c1NC3CCCCC3)F)N)c(=O)c(cn2CC)C(=O)O

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(c2N)F

InChI 1/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)

AuxInfo 1/1/N:17,18,11,12,13,14,15,1,7,16,9,4,3,2,6,5,8,10,25,20,21,19,22,23,24/E:(4,5)(6,7)(24,25)/F:17,18,11,12,13,14,15,1,7,16,9,4,3,2,6,5,8,10,25,20,21,19,22,24,23/E:(4,5)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7s8;s9;;s11;s11;s12;s13;s14s15;;s17;s3s7s18;s5;s4s16;d8;d10;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s20;s21;s24;/rC:.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-4.3607,.974,0;-3.7208,1.7425,0;-4.0204,.0336,0;-2.7307,1.569,0;-3.0303,-.14,0;-2.3804,.6268,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;.8718,-1.4993,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.0185,0;3.9191,1.2491,0;-4.7937,.724,0;-4.6828,1.3564,0;-4.1546,1.9913,0;-3.5507,2.2127,0;-4.0204,-.4664,0;-4.5129,-.0528,0;-2.7322,2.069,0;-2.2388,1.6582,0;-2.598,-.3912,0;-3.2018,-.6096,0;-2.0594,.2435,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;1.3051,-1.7488,0;.439,-1.7498,0;-.869,2.0063,0;5.6441,-.2694,0;

Duplicates CHEMBL5192734

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192734.sdf

Formula	C₁₈H₂₂FN₃O₃
MW	347.39
InChIKey	MOMCHYGXXYBDCD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	3.8397
PSA	97.35
MR	96.8254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.43158
PM7_Total_Energy_ev	-4419.04314
PM7_Electronic_Energy_ev	-33862.34223
PM7_Dipole_Debye	8.21843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	348.39
PM7_COSMO_Volue_cubic_ang	402.47
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.622632501260716
OPENEYE_Name	5-amino-7-(cyclohexylamino)-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
SMILES	c1c2c(c(c(c1NC3CCCCC3)F)N)c(=O)c(cn2CC)C(=O)O
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(NC1CCCCC1)c(c2N)F
InChI	1/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H22FN3O3/c1-2-22-9-11(18(24)25)17(23)14-13(22)8-12(15(19)16(14)20)21-10-6-4-3-5-7-10/h8-10,21H,2-7,20H2,1H3,(H,24,25)
AuxInfo	1/1/N:17,18,11,12,13,14,15,1,7,16,9,4,3,2,6,5,8,10,25,20,21,19,22,23,24/E:(4,5)(6,7)(24,25)/F:17,18,11,12,13,14,15,1,7,16,9,4,3,2,6,5,8,10,25,20,21,19,22,24,23/E:(4,5)(6,7)/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s2;d7s8;s9;;s11;s11;s12;s13;s14s15;;s17;s3s7s18;s5;s4s16;d8;d10;s10;s6;s1;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s20;s20;s21;s24;/rC:.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-4.3607,.974,0;-3.7208,1.7425,0;-4.0204,.0336,0;-2.7307,1.569,0;-3.0303,-.14,0;-2.3804,.6268,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;.8718,-1.4993,0;-.8675,1.5063,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.0185,0;3.9191,1.2491,0;-4.7937,.724,0;-4.6828,1.3564,0;-4.1546,1.9913,0;-3.5507,2.2127,0;-4.0204,-.4664,0;-4.5129,-.0528,0;-2.7322,2.069,0;-2.2388,1.6582,0;-2.598,-.3912,0;-3.2018,-.6096,0;-2.0594,.2435,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;1.3051,-1.7488,0;.439,-1.7498,0;-.869,2.0063,0;5.6441,-.2694,0;
Duplicates	CHEMBL5192734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192734.sdf