CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186150_s0 (2527976)

Formula C₂₀H₁₈Cl₂N₂O₂

MW 389.28

InChIKey VTPUBOAPEQSTFS-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

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 4.83

logP 5.6438

PSA 62.22

MR 105.469

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.72533

PM7_Total_Energy_ev -4196.34303

PM7_Electronic_Energy_ev -32764.47413

PM7_Dipole_Debye 6.70033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 387.41

PM7_COSMO_Volue_cubic_ang 434.15

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -5.4095

PM7_Electronigativity_ev 5.4095

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 3.8897634254951483

OPENEYE_Name ~{N}-[(~{S})-(5-chloro-8-hydroxy-7-quinolyl)-(4-chlorophenyl)methyl]butanamide

SMILES c1cc2c(c(c(cc2Cl)C(c3ccc(cc3)Cl)NC(=O)CCC)O)nc1

Canonical_SMILES CCCC(=O)N[C@H](c1cc(Cl)c2c(c1O)nccc2)c1ccc(cc1)Cl

InChI 1/C20H18Cl2N2O2/c1-2-4-17(25)24-18(12-6-8-13(21)9-7-12)15-11-16(22)14-5-3-10-23-19(14)20(15)26/h3,5-11,18,26H,2,4H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H18Cl2N2O2/c1-2-4-17(25)24-18(12-6-8-13(21)9-7-12)15-11-16(22)14-5-3-10-23-19(14)20(15)26/h3,5-11,18,26H,2,4H2,1H3,(H,24,25)/t18-/m0/s1

AuxInfo 1/1/N:17,19,1,18,2,3,4,5,6,8,7,10,14,9,11,15,16,20,12,13,25,26,21,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;s3d4;d7;s9;s11d12;s5d6;s7d9;;;s16;s17s18;s10s11;d8s12;s16s20;d16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s22;s24;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-2.3857,3.3769,0;-3.2487,1.8718,0;-3.2577,3.8769,0;-4.1208,2.3718,0;;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;-4.1297,3.3769,0;.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;-4.9972,3.8743,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.9531,3.6275,0;-3.2465,1.3718,0;-3.2577,4.3769,0;-4.5523,2.1192,0;-.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 CHEMBL5186150_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186150_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186150_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186150_s0.sdf

Formula	C₂₀H₁₈Cl₂N₂O₂
MW	389.28
InChIKey	VTPUBOAPEQSTFS-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
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	4.83
logP	5.6438
PSA	62.22
MR	105.469
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.72533
PM7_Total_Energy_ev	-4196.34303
PM7_Electronic_Energy_ev	-32764.47413
PM7_Dipole_Debye	6.70033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	387.41
PM7_COSMO_Volue_cubic_ang	434.15
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-5.4095
PM7_Electronigativity_ev	5.4095
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	3.8897634254951483
OPENEYE_Name	~{N}-[(~{S})-(5-chloro-8-hydroxy-7-quinolyl)-(4-chlorophenyl)methyl]butanamide
SMILES	c1cc2c(c(c(cc2Cl)C(c3ccc(cc3)Cl)NC(=O)CCC)O)nc1
Canonical_SMILES	CCCC(=O)N[C@H](c1cc(Cl)c2c(c1O)nccc2)c1ccc(cc1)Cl
InChI	1/C20H18Cl2N2O2/c1-2-4-17(25)24-18(12-6-8-13(21)9-7-12)15-11-16(22)14-5-3-10-23-19(14)20(15)26/h3,5-11,18,26H,2,4H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H18Cl2N2O2/c1-2-4-17(25)24-18(12-6-8-13(21)9-7-12)15-11-16(22)14-5-3-10-23-19(14)20(15)26/h3,5-11,18,26H,2,4H2,1H3,(H,24,25)/t18-/m0/s1
AuxInfo	1/1/N:17,19,1,18,2,3,4,5,6,8,7,10,14,9,11,15,16,20,12,13,25,26,21,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;s3d4;d7;s9;s11d12;s5d6;s7d9;;;s16;s17s18;s10s11;d8s12;s16s20;d16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s22;s24;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-2.3857,3.3769,0;-3.2487,1.8718,0;-3.2577,3.8769,0;-4.1208,2.3718,0;;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;-4.1297,3.3769,0;.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;-4.9972,3.8743,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-1.9531,3.6275,0;-3.2465,1.3718,0;-3.2577,4.3769,0;-4.5523,2.1192,0;-.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	CHEMBL5186150_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186150_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186150_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186150_s0.sdf