CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198023 (2540929)

Formula C₂₀H₂₄ClNO₆

MW 409.87

InChIKey LXXPXGVPGFCLRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.5887

PSA 77.46

MR 107.737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.27971

PM7_Total_Energy_ev -5003.75233

PM7_Electronic_Energy_ev -41241.4552

PM7_Dipole_Debye 2.90984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 405.02

PM7_COSMO_Volue_cubic_ang 474.98

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.2811849869141088

OPENEYE_Name 3-chloro-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)propanamide

SMILES c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)CCCl)O)OC

Canonical_SMILES ClCCC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC

InChI 1/C20H24ClNO6/c1-25-16-6-5-13(9-15(16)23)12-22(19(24)7-8-21)14-10-17(26-2)20(28-4)18(11-14)27-3/h5-6,9-11,23H,7-8,12H2,1-4H3

InChI_3D 1S/C20H24ClNO6/c1-25-16-6-5-13(9-15(16)23)12-22(19(24)7-8-21)14-10-17(26-2)20(28-4)18(11-14)27-3/h5-6,9-11,23H,7-8,12H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,1,2,19,20,3,4,5,18,6,7,9,8,10,11,13,12,28,21,23,22,24,25,26,27/E:(2,3)(10,11)(17,18)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;;;s6;s13;s19;s7s13s18;d13;s9;s8s14;s10s15;s11s16;s12s17;s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;3.4663,.9937,0;3.4677,1.9937,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;3.4692,2.9937,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;2.9677,1.9945,0;3.9677,1.993,0;.433,3.2604,0;

Duplicates CHEMBL5198023

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198023.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198023.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198023.sdf

Formula	C₂₀H₂₄ClNO₆
MW	409.87
InChIKey	LXXPXGVPGFCLRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.5887
PSA	77.46
MR	107.737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.27971
PM7_Total_Energy_ev	-5003.75233
PM7_Electronic_Energy_ev	-41241.4552
PM7_Dipole_Debye	2.90984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	405.02
PM7_COSMO_Volue_cubic_ang	474.98
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.2811849869141088
OPENEYE_Name	3-chloro-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)propanamide
SMILES	c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)CCCl)O)OC
Canonical_SMILES	ClCCC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC
InChI	1/C20H24ClNO6/c1-25-16-6-5-13(9-15(16)23)12-22(19(24)7-8-21)14-10-17(26-2)20(28-4)18(11-14)27-3/h5-6,9-11,23H,7-8,12H2,1-4H3
InChI_3D	1S/C20H24ClNO6/c1-25-16-6-5-13(9-15(16)23)12-22(19(24)7-8-21)14-10-17(26-2)20(28-4)18(11-14)27-3/h5-6,9-11,23H,7-8,12H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,2,19,20,3,4,5,18,6,7,9,8,10,11,13,12,28,21,23,22,24,25,26,27/E:(2,3)(10,11)(17,18)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;;;s6;s13;s19;s7s13s18;d13;s9;s8s14;s10s15;s11s16;s12s17;s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;3.4663,.9937,0;3.4677,1.9937,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;3.4692,2.9937,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;2.9677,1.9945,0;3.9677,1.993,0;.433,3.2604,0;
Duplicates	CHEMBL5198023
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198023.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198023.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198023.sdf