CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103473_s0_p0_t0 (3575)

Formula C₁₉H₂₆FN₃O₂

MW 347.43

InChIKey KXPGSNXIZZLIRH-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.7107

PSA 65.46

MR 98.0722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.47201

PM7_Total_Energy_ev -4299.94016

PM7_Electronic_Energy_ev -33213.59778

PM7_Dipole_Debye 4.861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 384.34

PM7_COSMO_Volue_cubic_ang 435.33

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 3.4704894929034036

OPENEYE_Name ~{N}-[(1~{R})-4-(diethylamino)-1-methyl-butyl]-6-fluoro-4-hydroxy-quinoline-3-carboxamide

SMILES c1cc(cc2c1ncc(c2O)C(=O)NC(C)CCCN(CC)CC)F

Canonical_SMILES CCN(CCC[C@H](NC(=O)c1cnc2c(c1O)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)/f/h22,24H

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)/t13-/m1/s1

AuxInfo 1/1/N:11,12,13,16,17,14,15,2,1,18,3,4,19,9,5,6,7,8,10,25,20,21,22,24,23/E:(1,2)(4,5)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1s5;d5s6;s2d3;s6;;;;;s14;s11;s12;s14;s13s15;s4d7;s10s19;s16s17s18;d10;s8;s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s24;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;4.3437,-.5122,0;1.1819,-5.4586,0;4.1722,-7.2074,0;5.7062,-1.1538,0;4.1916,-3.7434,0;4.6964,-2.8802,0;2.1819,-5.4642,0;3.677,-6.3386,0;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;5.2125,-.017,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;1.1847,-4.9586,0;1.1791,-5.9586,0;.6819,-5.4558,0;3.7377,-7.455,0;4.6066,-6.9599,0;4.4197,-7.6419,0;6.1378,-1.4062,0;5.2745,-.9014,0;5.9586,-.7222,0;3.76,-3.491,0;4.6232,-3.9958,0;5.128,-3.1326,0;4.2648,-2.6278,0;2.1791,-5.9642,0;2.1847,-4.9642,0;4.1114,-6.0911,0;3.2426,-6.5862,0;3.2551,-4.3542,0;4.1183,-4.859,0;5.6329,-2.2694,0;3.9037,-1.7597,0;2.1639,-1.7529,0;

Duplicates CHEMBL103473_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t0.sdf

Formula	C₁₉H₂₆FN₃O₂
MW	347.43
InChIKey	KXPGSNXIZZLIRH-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.7107
PSA	65.46
MR	98.0722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.47201
PM7_Total_Energy_ev	-4299.94016
PM7_Electronic_Energy_ev	-33213.59778
PM7_Dipole_Debye	4.861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	384.34
PM7_COSMO_Volue_cubic_ang	435.33
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	3.4704894929034036
OPENEYE_Name	~{N}-[(1~{R})-4-(diethylamino)-1-methyl-butyl]-6-fluoro-4-hydroxy-quinoline-3-carboxamide
SMILES	c1cc(cc2c1ncc(c2O)C(=O)NC(C)CCCN(CC)CC)F
Canonical_SMILES	CCN(CCC[C@H](NC(=O)c1cnc2c(c1O)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)/f/h22,24H
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)/t13-/m1/s1
AuxInfo	1/1/N:11,12,13,16,17,14,15,2,1,18,3,4,19,9,5,6,7,8,10,25,20,21,22,24,23/E:(1,2)(4,5)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1s5;d5s6;s2d3;s6;;;;;s14;s11;s12;s14;s13s15;s4d7;s10s19;s16s17s18;d10;s8;s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s24;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;4.3437,-.5122,0;1.1819,-5.4586,0;4.1722,-7.2074,0;5.7062,-1.1538,0;4.1916,-3.7434,0;4.6964,-2.8802,0;2.1819,-5.4642,0;3.677,-6.3386,0;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;5.2125,-.017,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;1.1847,-4.9586,0;1.1791,-5.9586,0;.6819,-5.4558,0;3.7377,-7.455,0;4.6066,-6.9599,0;4.4197,-7.6419,0;6.1378,-1.4062,0;5.2745,-.9014,0;5.9586,-.7222,0;3.76,-3.491,0;4.6232,-3.9958,0;5.128,-3.1326,0;4.2648,-2.6278,0;2.1791,-5.9642,0;2.1847,-4.9642,0;4.1114,-6.0911,0;3.2426,-6.5862,0;3.2551,-4.3542,0;4.1183,-4.859,0;5.6329,-2.2694,0;3.9037,-1.7597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL103473_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103473_s0_p0_t0.sdf