CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103473_s0_p0_t1 (3576)

Formula C₁₉H₂₇FN₃O₂

MW 348.44

InChIKey KXPGSNXIZZLIRH-NDLRNIKGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 1.8813

PSA 66.4

MR 100.133

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.00095

PM7_Total_Energy_ev -4307.83174

PM7_Electronic_Energy_ev -33465.8417

PM7_Dipole_Debye 19.19995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.178

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 385.03

PM7_COSMO_Volue_cubic_ang 435.78

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 11.178

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -7.342

PM7_Electronigativity_ev 7.342

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 7.026194473409802

OPENEYE_Name diethyl-[(4~{R})-4-[(6-fluoro-4-oxo-1~{H}-quinoline-3-carbonyl)amino]pentyl]ammonium

SMILES c1cc(cc2c1[nH]cc(c2=O)C(=O)NC(C)CCC[NH+](CC)CC)F

Canonical_SMILES CC[NH+](CCC[C@H](NC(=O)c1c[nH]c2c(c1=O)cc(cc2)F)C)CC

InChI 1/C19H26FN3O2/c1-4-23(5-2)10-6-7-13(3)22-19(25)16-12-21-17-9-8-14(20)11-15(17)18(16)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/p+1/fC19H27FN3O2/h21-23H/q+1

InChI_3D 1S/C19H26FN3O2/c1-4-23(5-2)10-6-7-13(3)22-19(25)16-12-21-17-9-8-14(20)11-15(17)18(16)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1

AuxInfo 1/1/N:11,12,13,16,17,14,15,2,1,18,3,7,19,6,4,9,5,8,10,25,20,21,22,23,24/E:(1,2)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;s9;;;;;s14;s11;s12;s14;s13s15;s5s7;s10s19;s16s17s18;d8;d10;s6;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;1.4555,-4.4601,0;2.1722,-7.1962,0;5.7062,-1.1538,0;4.1916,-3.7434,0;4.6964,-2.8802,0;2.3187,-4.965,0;2.677,-6.333,0;3.6867,-4.6066,0;5.2013,-2.017,0;2.6125,1.5125,0;4.3381,-1.5121,0;3.1819,-5.4698,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;1.7079,-4.0285,0;1.2031,-4.8917,0;1.0239,-4.2077,0;2.6038,-7.4487,0;1.7406,-6.9438,0;1.9198,-7.6278,0;6.1378,-1.4062,0;5.2745,-.9014,0;5.9586,-.7222,0;3.76,-3.491,0;4.6232,-3.9958,0;4.2648,-2.6278,0;5.128,-3.1326,0;2.0663,-5.3966,0;2.5711,-4.5334,0;2.2454,-6.0806,0;3.1086,-6.5854,0;3.2551,-4.3542,0;4.1183,-4.859,0;5.6329,-2.2694,0;2.614,2.0125,0;3.9037,-1.7597,0;3.6135,-5.7222,0;

Duplicates CHEMBL103473_s0_p0_t1;CHEMBL103473_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t1.sdf

Formula	C₁₉H₂₇FN₃O₂
MW	348.44
InChIKey	KXPGSNXIZZLIRH-NDLRNIKGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	1.8813
PSA	66.4
MR	100.133
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.00095
PM7_Total_Energy_ev	-4307.83174
PM7_Electronic_Energy_ev	-33465.8417
PM7_Dipole_Debye	19.19995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.178
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	385.03
PM7_COSMO_Volue_cubic_ang	435.78
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	11.178
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-7.342
PM7_Electronigativity_ev	7.342
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	7.026194473409802
OPENEYE_Name	diethyl-[(4~{R})-4-[(6-fluoro-4-oxo-1~{H}-quinoline-3-carbonyl)amino]pentyl]ammonium
SMILES	c1cc(cc2c1[nH]cc(c2=O)C(=O)NC(C)CCC[NH+](CC)CC)F
Canonical_SMILES	CC[NH+](CCC[C@H](NC(=O)c1c[nH]c2c(c1=O)cc(cc2)F)C)CC
InChI	1/C19H26FN3O2/c1-4-23(5-2)10-6-7-13(3)22-19(25)16-12-21-17-9-8-14(20)11-15(17)18(16)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/p+1/fC19H27FN3O2/h21-23H/q+1
InChI_3D	1S/C19H26FN3O2/c1-4-23(5-2)10-6-7-13(3)22-19(25)16-12-21-17-9-8-14(20)11-15(17)18(16)24/h8-9,11-13H,4-7,10H2,1-3H3,(H,21,24)(H,22,25)/p+1/t13-/m1/s1
AuxInfo	1/1/N:11,12,13,16,17,14,15,2,1,18,3,7,19,6,4,9,5,8,10,25,20,21,22,23,24/E:(1,2)(4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d7s8;s9;;;;;s14;s11;s12;s14;s13s15;s5s7;s10s19;s16s17s18;d8;d10;s6;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;1.4555,-4.4601,0;2.1722,-7.1962,0;5.7062,-1.1538,0;4.1916,-3.7434,0;4.6964,-2.8802,0;2.3187,-4.965,0;2.677,-6.333,0;3.6867,-4.6066,0;5.2013,-2.017,0;2.6125,1.5125,0;4.3381,-1.5121,0;3.1819,-5.4698,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;1.7079,-4.0285,0;1.2031,-4.8917,0;1.0239,-4.2077,0;2.6038,-7.4487,0;1.7406,-6.9438,0;1.9198,-7.6278,0;6.1378,-1.4062,0;5.2745,-.9014,0;5.9586,-.7222,0;3.76,-3.491,0;4.6232,-3.9958,0;4.2648,-2.6278,0;5.128,-3.1326,0;2.0663,-5.3966,0;2.5711,-4.5334,0;2.2454,-6.0806,0;3.1086,-6.5854,0;3.2551,-4.3542,0;4.1183,-4.859,0;5.6329,-2.2694,0;2.614,2.0125,0;3.9037,-1.7597,0;3.6135,-5.7222,0;
Duplicates	CHEMBL103473_s0_p0_t1;CHEMBL103473_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t1.sdf