CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186610 (2528466)

Formula C₂₀H₂₂Cl₂N₂O₂

MW 393.31

InChIKey XEJLXCLGQJMHLI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.835

PSA 51.22

MR 106.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.27766

PM7_Total_Energy_ev -4250.7599

PM7_Electronic_Energy_ev -35447.41247

PM7_Dipole_Debye 0.71974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 374.58

PM7_COSMO_Volue_cubic_ang 460.49

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 3.009399209486166

OPENEYE_Name ~{N}-(2-cyclohexyl-6-methyl-3-pyridyl)-2-(2,4-dichlorophenoxy)acetamide

SMILES c1cc(nc(c1NC(=O)COc2ccc(cc2Cl)Cl)C3CCCCC3)C

Canonical_SMILES O=C(Nc1ccc(nc1C1CCCCC1)C)COc1ccc(cc1Cl)Cl

InChI 1/C20H22Cl2N2O2/c1-13-7-9-17(20(23-13)14-5-3-2-4-6-14)24-19(25)12-26-18-10-8-15(21)11-16(18)22/h7-11,14H,2-6,12H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H22Cl2N2O2/c1-13-7-9-17(20(23-13)14-5-3-2-4-6-14)24-19(25)12-26-18-10-8-15(21)11-16(18)22/h7-11,14H,2-6,12H2,1H3,(H,24,25)

AuxInfo 1/1/N:19,13,14,15,16,17,4,3,1,2,5,20,11,18,8,9,6,7,12,10,25,26,21,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2;s3d5;s5d7;d6;s4;;;s13;s13;s14;s15;s10s16s17;s11;s12;s10d11;s6s12;d12;s7s20;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;/rC:;4.3272,-.5023,0;5.1939,-.0035,0;-.8675,.4975,0;6.0637,-1.5049,0;.8675,.4975,0;4.3287,-1.5075,0;6.0622,-.4997,0;5.197,-2.0139,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;3.0751,4.2617,0;2.0896,4.0919,0;3.7194,3.4969,0;1.7448,3.1476,0;3.3746,2.5526,0;2.3856,2.3732,0;-1.735,2.0001,0;2.5966,-1.505,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;3.4619,-2.0063,0;6.9267,.0028,0;5.1985,-3.0139,0;0,-.5,0;3.8942,-.2523,0;5.1932,.4965,0;-1.3001,.2469,0;6.4978,-1.753,0;3.5081,4.5117,0;2.905,4.7319,0;2.091,4.5919,0;1.5973,4.1797,0;4.1524,3.2469,0;4.0404,3.8802,0;1.3126,3.3989,0;1.4216,2.7662,0;3.3761,2.0526,0;3.8671,2.4663,0;2.5571,1.9035,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.346,-1.9377,0;2.8473,-1.0724,0;2.1662,.2456,0;

Duplicates CHEMBL5186610

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186610.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186610.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186610.sdf

Formula	C₂₀H₂₂Cl₂N₂O₂
MW	393.31
InChIKey	XEJLXCLGQJMHLI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.835
PSA	51.22
MR	106.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.27766
PM7_Total_Energy_ev	-4250.7599
PM7_Electronic_Energy_ev	-35447.41247
PM7_Dipole_Debye	0.71974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	374.58
PM7_COSMO_Volue_cubic_ang	460.49
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	3.009399209486166
OPENEYE_Name	~{N}-(2-cyclohexyl-6-methyl-3-pyridyl)-2-(2,4-dichlorophenoxy)acetamide
SMILES	c1cc(nc(c1NC(=O)COc2ccc(cc2Cl)Cl)C3CCCCC3)C
Canonical_SMILES	O=C(Nc1ccc(nc1C1CCCCC1)C)COc1ccc(cc1Cl)Cl
InChI	1/C20H22Cl2N2O2/c1-13-7-9-17(20(23-13)14-5-3-2-4-6-14)24-19(25)12-26-18-10-8-15(21)11-16(18)22/h7-11,14H,2-6,12H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H22Cl2N2O2/c1-13-7-9-17(20(23-13)14-5-3-2-4-6-14)24-19(25)12-26-18-10-8-15(21)11-16(18)22/h7-11,14H,2-6,12H2,1H3,(H,24,25)
AuxInfo	1/1/N:19,13,14,15,16,17,4,3,1,2,5,20,11,18,8,9,6,7,12,10,25,26,21,22,23,24/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;s2;s3d5;s5d7;d6;s4;;;s13;s13;s14;s15;s10s16s17;s11;s12;s10d11;s6s12;d12;s7s20;s8;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;/rC:;4.3272,-.5023,0;5.1939,-.0035,0;-.8675,.4975,0;6.0637,-1.5049,0;.8675,.4975,0;4.3287,-1.5075,0;6.0622,-.4997,0;5.197,-2.0139,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;3.0751,4.2617,0;2.0896,4.0919,0;3.7194,3.4969,0;1.7448,3.1476,0;3.3746,2.5526,0;2.3856,2.3732,0;-1.735,2.0001,0;2.5966,-1.505,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;3.4619,-2.0063,0;6.9267,.0028,0;5.1985,-3.0139,0;0,-.5,0;3.8942,-.2523,0;5.1932,.4965,0;-1.3001,.2469,0;6.4978,-1.753,0;3.5081,4.5117,0;2.905,4.7319,0;2.091,4.5919,0;1.5973,4.1797,0;4.1524,3.2469,0;4.0404,3.8802,0;1.3126,3.3989,0;1.4216,2.7662,0;3.3761,2.0526,0;3.8671,2.4663,0;2.5571,1.9035,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.346,-1.9377,0;2.8473,-1.0724,0;2.1662,.2456,0;
Duplicates	CHEMBL5186610
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186610.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186610.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186610.sdf