CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194662 (2537295)

Formula C₂₀H₂₅NO₇

MW 391.42

InChIKey KOESVLWAUXVAIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.6062

PSA 86.69

MR 104.026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.79135

PM7_Total_Energy_ev -5044.61357

PM7_Electronic_Energy_ev -41291.76589

PM7_Dipole_Debye 6.23335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 403.7

PM7_COSMO_Volue_cubic_ang 464.66

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.380613602896061

OPENEYE_Name ~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-methoxy-~{N}-(3,4,5-trimethoxyphenyl)acetamide

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

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

InChI 1/C20H25NO7/c1-24-12-19(23)21(11-13-6-7-16(25-2)15(22)8-13)14-9-17(26-3)20(28-5)18(10-14)27-4/h6-10,22H,11-12H2,1-5H3

InChI_3D 1S/C20H25NO7/c1-24-12-19(23)21(11-13-6-7-16(25-2)15(22)8-13)14-9-17(26-3)20(28-5)18(10-14)27-4/h6-10,22H,11-12H2,1-5H3

AuxInfo 1/0/N:18,14,15,16,17,1,2,3,4,5,19,20,6,7,9,8,10,11,13,12,21,23,22,28,24,25,26,27/E:(3,4)(9,10)(17,18)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;;;;s6;s13;s7s13s19;d13;s9;s8s14;s10s15;s11s16;s12s17;s18s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;1.7284,-2.0013,0;3.4634,-2.0038,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;1.727,-3.0065,0;3.462,-3.009,0;2.5937,-3.5154,0;3.4648,-.0063,0;-2.3886,3.3732,0;-.0051,-2.9988,0;4.3302,-4.5077,0;1.7255,-5.0142,0;3.4692,2.9937,0;1.7328,-.0038,0;3.4663,.9937,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;.8588,-3.5026,0;4.3287,-3.5077,0;2.5923,-4.5154,0;3.4677,1.9937,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2961,-1.75,0;3.8964,-1.7538,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.2468,-2.5669,0;-.257,-3.4307,0;-.437,-2.7469,0;3.8302,-4.5084,0;4.8302,-4.5069,0;4.331,-5.0077,0;1.4762,-4.5808,0;1.9749,-5.4475,0;1.2922,-5.2635,0;3.9692,2.993,0;2.9692,2.9945,0;3.4699,3.4937,0;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;.433,3.2604,0;

Duplicates CHEMBL5194662

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194662.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194662.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194662.sdf

Formula	C₂₀H₂₅NO₇
MW	391.42
InChIKey	KOESVLWAUXVAIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.6062
PSA	86.69
MR	104.026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.79135
PM7_Total_Energy_ev	-5044.61357
PM7_Electronic_Energy_ev	-41291.76589
PM7_Dipole_Debye	6.23335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	403.7
PM7_COSMO_Volue_cubic_ang	464.66
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.380613602896061
OPENEYE_Name	~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-methoxy-~{N}-(3,4,5-trimethoxyphenyl)acetamide
SMILES	c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)COC)O)OC
Canonical_SMILES	COCC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC
InChI	1/C20H25NO7/c1-24-12-19(23)21(11-13-6-7-16(25-2)15(22)8-13)14-9-17(26-3)20(28-5)18(10-14)27-4/h6-10,22H,11-12H2,1-5H3
InChI_3D	1S/C20H25NO7/c1-24-12-19(23)21(11-13-6-7-16(25-2)15(22)8-13)14-9-17(26-3)20(28-5)18(10-14)27-4/h6-10,22H,11-12H2,1-5H3
AuxInfo	1/0/N:18,14,15,16,17,1,2,3,4,5,19,20,6,7,9,8,10,11,13,12,21,23,22,28,24,25,26,27/E:(3,4)(9,10)(17,18)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;;;;s6;s13;s7s13s19;d13;s9;s8s14;s10s15;s11s16;s12s17;s18s20;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;1.7284,-2.0013,0;3.4634,-2.0038,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;1.727,-3.0065,0;3.462,-3.009,0;2.5937,-3.5154,0;3.4648,-.0063,0;-2.3886,3.3732,0;-.0051,-2.9988,0;4.3302,-4.5077,0;1.7255,-5.0142,0;3.4692,2.9937,0;1.7328,-.0038,0;3.4663,.9937,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;.8588,-3.5026,0;4.3287,-3.5077,0;2.5923,-4.5154,0;3.4677,1.9937,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2961,-1.75,0;3.8964,-1.7538,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;.2468,-2.5669,0;-.257,-3.4307,0;-.437,-2.7469,0;3.8302,-4.5084,0;4.8302,-4.5069,0;4.331,-5.0077,0;1.4762,-4.5808,0;1.9749,-5.4475,0;1.2922,-5.2635,0;3.9692,2.993,0;2.9692,2.9945,0;3.4699,3.4937,0;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;.433,3.2604,0;
Duplicates	CHEMBL5194662
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194662.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194662.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194662.sdf