CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192005 (2534360)

Formula C₂₀H₂₀Cl₂N₂O₂

MW 391.3

InChIKey XPXLCIVJFFMFBT-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 4.9244

PSA 61.96

MR 104.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.33589

PM7_Total_Energy_ev -4224.61617

PM7_Electronic_Energy_ev -34269.56429

PM7_Dipole_Debye 3.82295

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 360.18

PM7_COSMO_Volue_cubic_ang 429.87

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.2875

PM7_Electronigativity_ev 5.2875

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.5902987350712725

OPENEYE_Name ~{N}-(1-adamantyl)-5,7-dichloro-4-oxo-1~{H}-quinoline-3-carboxamide

SMILES c1c2c(c(cc1Cl)Cl)c(=O)c(c[nH]2)C(=O)NC34CC5CC(C3)CC(C5)C4

Canonical_SMILES Clc1cc(Cl)c2c(c1)[nH]cc(c2=O)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C20H20Cl2N2O2/c21-13-4-15(22)17-16(5-13)23-9-14(18(17)25)19(26)24-20-6-10-1-11(7-20)3-12(2-10)8-20/h4-5,9-12H,1-3,6-8H2,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C20H20Cl2N2O2/c21-13-4-15(22)17-16(5-13)23-9-14(18(17)25)19(26)24-20-6-10-1-11(7-20)3-12(2-10)8-20/h4-5,9-12H,1-3,6-8H2,(H,23,25)(H,24,26)/t10-,11+,12-,20-

AuxInfo 1/1/N:11,12,13,2,1,14,15,16,7,17,18,19,5,9,6,4,3,8,10,20,25,26,21,22,23,24/E:(1,2,3)(6,7,8)(10,11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7s8;s9;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;s4s7;s10s20;d8;d10;s5;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s22;/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;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3796,0;6.0757,-.5219,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;7.6392,-3.4705,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3808,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;2.614,2.0125,0;5.2153,.483,0;

Duplicates CHEMBL5192005

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192005.sdf

Formula	C₂₀H₂₀Cl₂N₂O₂
MW	391.3
InChIKey	XPXLCIVJFFMFBT-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	4.9244
PSA	61.96
MR	104.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.33589
PM7_Total_Energy_ev	-4224.61617
PM7_Electronic_Energy_ev	-34269.56429
PM7_Dipole_Debye	3.82295
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	360.18
PM7_COSMO_Volue_cubic_ang	429.87
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.2875
PM7_Electronigativity_ev	5.2875
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.5902987350712725
OPENEYE_Name	~{N}-(1-adamantyl)-5,7-dichloro-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1c2c(c(cc1Cl)Cl)c(=O)c(c[nH]2)C(=O)NC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	Clc1cc(Cl)c2c(c1)[nH]cc(c2=O)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C20H20Cl2N2O2/c21-13-4-15(22)17-16(5-13)23-9-14(18(17)25)19(26)24-20-6-10-1-11(7-20)3-12(2-10)8-20/h4-5,9-12H,1-3,6-8H2,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C20H20Cl2N2O2/c21-13-4-15(22)17-16(5-13)23-9-14(18(17)25)19(26)24-20-6-10-1-11(7-20)3-12(2-10)8-20/h4-5,9-12H,1-3,6-8H2,(H,23,25)(H,24,26)/t10-,11+,12-,20-
AuxInfo	1/1/N:11,12,13,2,1,14,15,16,7,17,18,19,5,9,6,4,3,8,10,20,25,26,21,22,23,24/E:(1,2,3)(6,7,8)(10,11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7s8;s9;;;;;;;s11s12s14;s11s13s15;s12s13s16;s14s15s16;s4s7;s10s20;d8;d10;s5;s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s22;/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;7.2189,-3.1997,0;8.2961,-1.4444,0;7.5886,-1.3633,0;6.4826,-1.5852,0;5.9079,-1.5177,0;6.9064,.1489,0;7.471,-2.1253,0;6.8362,-2.022,0;7.8504,-.3796,0;6.0757,-.5219,0;2.6125,1.5125,0;5.2125,-.017,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;7.6392,-3.4705,0;6.8228,-3.5048,0;8.7363,-1.2072,0;8.5752,-1.8593,0;8.0875,-1.3302,0;7.7799,-1.8253,0;6.3776,-2.074,0;5.9841,-1.6236,0;5.719,-1.9806,0;5.427,-1.3808,0;6.5455,.495,0;7.2039,.5507,0;7.8957,-2.389,0;6.4517,-2.3417,0;8.2235,-.0468,0;2.614,2.0125,0;5.2153,.483,0;
Duplicates	CHEMBL5192005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192005.sdf