CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198250_s0 (2541170)

Formula C₂₀H₁₉ClN₂O₂

MW 354.84

InChIKey RSHNZQIRXYERPR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.9904

PSA 62.22

MR 100.459

ABS 0.55

Solubility soluble

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol -31.31654

PM7_Total_Energy_ev -3942.79011

PM7_Electronic_Energy_ev -30764.12759

PM7_Dipole_Debye 5.24857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.541

PM7_COSMO_Area_square_ang 369.81

PM7_COSMO_Volue_cubic_ang 415.05

PM7_Electron_Affinity_ev 1.541

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.7351183439829607

OPENEYE_Name ~{N}-[(~{S})-(5-chloro-8-hydroxy-7-quinolyl)-phenyl-methyl]butanamide

SMILES c1ccc(cc1)C(c2cc(c3cccnc3c2O)Cl)NC(=O)CCC

Canonical_SMILES CCCC(=O)N[C@H](c1cc(Cl)c2c(c1O)nccc2)c1ccccc1

InChI 1/C20H19ClN2O2/c1-2-7-17(24)23-18(13-8-4-3-5-9-13)15-12-16(21)14-10-6-11-22-19(14)20(15)25/h3-6,8-12,18,25H,2,7H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H19ClN2O2/c1-2-7-17(24)23-18(13-8-4-3-5-9-13)15-12-16(21)14-10-6-11-22-19(14)20(15)25/h3-6,8-12,18,25H,2,7H2,1H3,(H,23,24)/t18-/m0/s1

AuxInfo 1/1/N:17,19,1,2,3,4,18,6,7,5,9,8,11,10,12,15,16,20,13,14,25,21,22,23,24/E:(4,5)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d6s7;d8;s10;s12d13;s8d10;;;s16;s17s18;s11s12;d9s13;s16s20;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s22;s24;/rC:-4.1297,3.3769,0;-4.1296,2.3768,0;-3.2666,3.882,0;3.4805,-.0073,0;2.6039,-.5053,0;-3.2576,1.8768,0;-2.3945,3.3819,0;;3.4848,1.0014,0;1.7371,0,0;-2.3856,2.3768,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-2.3649,.6359,0;-3.8572,-1.9666,0;-2.8624,-.2316,0;-3.3598,-1.0991,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.3649,.6388,0;-2.8675,1.5004,0;.8707,2.5185,0;.8718,-1.4993,0;-4.5634,3.6256,0;-4.5622,2.1262,0;-3.2688,4.382,0;3.9121,-.2597,0;2.6011,-1.0053,0;-3.2576,1.3768,0;-1.963,3.6345,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.4235,-2.2154,0;-4.291,-1.7179,0;-4.1059,-2.4004,0;-2.4286,-.4804,0;-3.2961,.0171,0;-3.7935,-.8504,0;-2.926,-1.3479,0;-.6188,1.9401,0;-1.1137,.2066,0;.4377,2.7685,0;

Duplicates CHEMBL5198250_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198250_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198250_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198250_s0.sdf

Formula	C₂₀H₁₉ClN₂O₂
MW	354.84
InChIKey	RSHNZQIRXYERPR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.9904
PSA	62.22
MR	100.459
ABS	0.55
Solubility	soluble
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	-31.31654
PM7_Total_Energy_ev	-3942.79011
PM7_Electronic_Energy_ev	-30764.12759
PM7_Dipole_Debye	5.24857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.541
PM7_COSMO_Area_square_ang	369.81
PM7_COSMO_Volue_cubic_ang	415.05
PM7_Electron_Affinity_ev	1.541
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.7351183439829607
OPENEYE_Name	~{N}-[(~{S})-(5-chloro-8-hydroxy-7-quinolyl)-phenyl-methyl]butanamide
SMILES	c1ccc(cc1)C(c2cc(c3cccnc3c2O)Cl)NC(=O)CCC
Canonical_SMILES	CCCC(=O)N[C@H](c1cc(Cl)c2c(c1O)nccc2)c1ccccc1
InChI	1/C20H19ClN2O2/c1-2-7-17(24)23-18(13-8-4-3-5-9-13)15-12-16(21)14-10-6-11-22-19(14)20(15)25/h3-6,8-12,18,25H,2,7H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H19ClN2O2/c1-2-7-17(24)23-18(13-8-4-3-5-9-13)15-12-16(21)14-10-6-11-22-19(14)20(15)25/h3-6,8-12,18,25H,2,7H2,1H3,(H,23,24)/t18-/m0/s1
AuxInfo	1/1/N:17,19,1,2,3,4,18,6,7,5,9,8,11,10,12,15,16,20,13,14,25,21,22,23,24/E:(4,5)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d6s7;d8;s10;s12d13;s8d10;;;s16;s17s18;s11s12;d9s13;s16s20;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s22;s24;/rC:-4.1297,3.3769,0;-4.1296,2.3768,0;-3.2666,3.882,0;3.4805,-.0073,0;2.6039,-.5053,0;-3.2576,1.8768,0;-2.3945,3.3819,0;;3.4848,1.0014,0;1.7371,0,0;-2.3856,2.3768,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-2.3649,.6359,0;-3.8572,-1.9666,0;-2.8624,-.2316,0;-3.3598,-1.0991,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.3649,.6388,0;-2.8675,1.5004,0;.8707,2.5185,0;.8718,-1.4993,0;-4.5634,3.6256,0;-4.5622,2.1262,0;-3.2688,4.382,0;3.9121,-.2597,0;2.6011,-1.0053,0;-3.2576,1.3768,0;-1.963,3.6345,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.4235,-2.2154,0;-4.291,-1.7179,0;-4.1059,-2.4004,0;-2.4286,-.4804,0;-3.2961,.0171,0;-3.7935,-.8504,0;-2.926,-1.3479,0;-.6188,1.9401,0;-1.1137,.2066,0;.4377,2.7685,0;
Duplicates	CHEMBL5198250_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198250_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198250_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198250_s0.sdf