CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191790 (2534125)

Formula C₂₁H₂₅NO₆

MW 387.43

InChIKey XLTPKFLTXMFDJM-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 10

Unbranched_Chain 2

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 3.08

logP 3.5359

PSA 77.46

MR 107.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.4038

PM7_Total_Energy_ev -4872.47741

PM7_Electronic_Energy_ev -40524.59609

PM7_Dipole_Debye 2.06842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 399.98

PM7_COSMO_Volue_cubic_ang 461.56

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.245562988396874

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

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

Canonical_SMILES COc1cc(cc(c1OC)OC)N(C(=O)C(=C)C)Cc1ccc(c(c1)O)OC

InChI 1/C21H25NO6/c1-13(2)21(24)22(12-14-7-8-17(25-3)16(23)9-14)15-10-18(26-4)20(28-6)19(11-15)27-5/h7-11,23H,1,12H2,2-6H3

InChI_3D 1S/C21H25NO6/c1-13(2)21(24)22(12-14-7-8-17(25-3)16(23)9-14)15-10-18(26-4)20(28-6)19(11-15)27-5/h7-11,23H,1,12H2,2-6H3

AuxInfo 1/0/N:13,16,17,18,19,20,1,2,3,4,5,21,14,6,7,9,8,10,11,12,15,22,24,23,25,26,27,28/E:(4,5)(10,11)(18,19)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;d13;s14;s14;;;;;s6;s7s15s21;d15;s9;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,.9938,0;4.3287,-.51,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;0,2.0104,0;4.3347,1.4951,0;5.2,-.0087,0;5.2074,.9964,0;.8646,-1.5025,0;1.7299,-2.0038,0;2.5966,-1.505,0;1.7284,-3.0038,0;-2.3886,3.3732,0;3.4664,2.9938,0;6.932,-.0163,0;6.0756,2.4951,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;-2.3856,2.3732,0;4.3332,2.4951,0;6.0638,-.5125,0;6.0741,1.4951,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0304,1.2438,0;4.3273,-1.01,0;.4312,-1.7519,0;.8653,-1.0025,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.7157,3.4272,0;3.217,2.5604,0;3.033,3.2431,0;6.6839,.4178,0;7.1801,-.4504,0;7.3661,.2318,0;5.5756,2.4959,0;6.5756,2.4944,0;6.0763,2.9951,0;1.4822,-.4364,0;1.9834,.4289,0;.433,3.2604,0;

Duplicates CHEMBL5191790

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191790.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191790.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191790.sdf

Formula	C₂₁H₂₅NO₆
MW	387.43
InChIKey	XLTPKFLTXMFDJM-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	10
Unbranched_Chain	2
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	3.08
logP	3.5359
PSA	77.46
MR	107.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.4038
PM7_Total_Energy_ev	-4872.47741
PM7_Electronic_Energy_ev	-40524.59609
PM7_Dipole_Debye	2.06842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	399.98
PM7_COSMO_Volue_cubic_ang	461.56
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.245562988396874
OPENEYE_Name	~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-methyl-~{N}-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILES	c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C(=C)C)O)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)N(C(=O)C(=C)C)Cc1ccc(c(c1)O)OC
InChI	1/C21H25NO6/c1-13(2)21(24)22(12-14-7-8-17(25-3)16(23)9-14)15-10-18(26-4)20(28-6)19(11-15)27-5/h7-11,23H,1,12H2,2-6H3
InChI_3D	1S/C21H25NO6/c1-13(2)21(24)22(12-14-7-8-17(25-3)16(23)9-14)15-10-18(26-4)20(28-6)19(11-15)27-5/h7-11,23H,1,12H2,2-6H3
AuxInfo	1/0/N:13,16,17,18,19,20,1,2,3,4,5,21,14,6,7,9,8,10,11,12,15,22,24,23,25,26,27,28/E:(4,5)(10,11)(18,19)(26,27)/rA:53nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;d13;s14;s14;;;;;s6;s7s15s21;d15;s9;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,.9938,0;4.3287,-.51,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;0,2.0104,0;4.3347,1.4951,0;5.2,-.0087,0;5.2074,.9964,0;.8646,-1.5025,0;1.7299,-2.0038,0;2.5966,-1.505,0;1.7284,-3.0038,0;-2.3886,3.3732,0;3.4664,2.9938,0;6.932,-.0163,0;6.0756,2.4951,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;0,3.0104,0;-2.3856,2.3732,0;4.3332,2.4951,0;6.0638,-.5125,0;6.0741,1.4951,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0304,1.2438,0;4.3273,-1.01,0;.4312,-1.7519,0;.8653,-1.0025,0;1.2284,-3.003,0;2.2284,-3.0045,0;1.7277,-3.5038,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.7157,3.4272,0;3.217,2.5604,0;3.033,3.2431,0;6.6839,.4178,0;7.1801,-.4504,0;7.3661,.2318,0;5.5756,2.4959,0;6.5756,2.4944,0;6.0763,2.9951,0;1.4822,-.4364,0;1.9834,.4289,0;.433,3.2604,0;
Duplicates	CHEMBL5191790
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191790.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191790.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191790.sdf