CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192211 (2534582)

Formula C₁₉H₂₃NO₆

MW 361.39

InChIKey GGTSKLXFXIHHPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

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 2.43

logP 2.9797

PSA 77.46

MR 98.134

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.55724

PM7_Total_Energy_ev -4600.61977

PM7_Electronic_Energy_ev -36836.66274

PM7_Dipole_Debye 0.31722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 370.27

PM7_COSMO_Volue_cubic_ang 434.14

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.284426400334408

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

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

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

InChI 1/C19H23NO6/c1-12(21)20(11-13-6-7-16(23-2)15(22)8-13)14-9-17(24-3)19(26-5)18(10-14)25-4/h6-10,22H,11H2,1-5H3

InChI_3D 1S/C19H23NO6/c1-12(21)20(11-13-6-7-16(23-2)15(22)8-13)14-9-17(24-3)19(26-5)18(10-14)25-4/h6-10,22H,11H2,1-5H3

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,4,5,19,13,6,7,9,8,10,11,12,20,21,22,23,24,25,26/E:(3,4)(9,10)(17,18)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;s13;;;;;s6;s7s13s19;d13;s9;s8s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.6278,-.5119,0;4.7624,.9919,0;.8675,.4975,0;4.7639,-.0082,0;-.8675,1.5027,0;0,2.0104,0;6.499,-.0106,0;5.6337,1.4932,0;6.5064,.9945,0;3.2456,-1.881,0;4.1109,-2.3822,0;-2.3886,3.3732,0;7.3584,-1.5144,0;6.4975,2.9945,0;8.2384,.992,0;2.3818,-.3797,0;3.2471,-.881,0;2.3789,-2.3797,0;0,3.0104,0;-2.3856,2.3732,0;7.3628,-.5144,0;5.6322,2.4932,0;7.3731,1.4933,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6263,-1.0119,0;4.3294,1.2419,0;3.8603,-2.8149,0;4.3615,-1.9496,0;4.5436,-2.6328,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.8584,-1.5122,0;7.8584,-1.5166,0;7.3562,-2.0144,0;6.7481,2.5619,0;6.2468,3.4271,0;6.9301,3.2452,0;7.9878,.5594,0;8.4891,1.4247,0;8.6711,.7414,0;2.6324,.053,0;2.1311,-.8123,0;.433,3.2604,0;

Duplicates CHEMBL5192211

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192211.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192211.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192211.sdf

Formula	C₁₉H₂₃NO₆
MW	361.39
InChIKey	GGTSKLXFXIHHPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
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	2.43
logP	2.9797
PSA	77.46
MR	98.134
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.55724
PM7_Total_Energy_ev	-4600.61977
PM7_Electronic_Energy_ev	-36836.66274
PM7_Dipole_Debye	0.31722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	370.27
PM7_COSMO_Volue_cubic_ang	434.14
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.284426400334408
OPENEYE_Name	~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)acetamide
SMILES	c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C)O)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)N(C(=O)C)Cc1ccc(c(c1)O)OC
InChI	1/C19H23NO6/c1-12(21)20(11-13-6-7-16(23-2)15(22)8-13)14-9-17(24-3)19(26-5)18(10-14)25-4/h6-10,22H,11H2,1-5H3
InChI_3D	1S/C19H23NO6/c1-12(21)20(11-13-6-7-16(23-2)15(22)8-13)14-9-17(24-3)19(26-5)18(10-14)25-4/h6-10,22H,11H2,1-5H3
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,4,5,19,13,6,7,9,8,10,11,12,20,21,22,23,24,25,26/E:(3,4)(9,10)(17,18)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;s13;;;;;s6;s7s13s19;d13;s9;s8s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.6278,-.5119,0;4.7624,.9919,0;.8675,.4975,0;4.7639,-.0082,0;-.8675,1.5027,0;0,2.0104,0;6.499,-.0106,0;5.6337,1.4932,0;6.5064,.9945,0;3.2456,-1.881,0;4.1109,-2.3822,0;-2.3886,3.3732,0;7.3584,-1.5144,0;6.4975,2.9945,0;8.2384,.992,0;2.3818,-.3797,0;3.2471,-.881,0;2.3789,-2.3797,0;0,3.0104,0;-2.3856,2.3732,0;7.3628,-.5144,0;5.6322,2.4932,0;7.3731,1.4933,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6263,-1.0119,0;4.3294,1.2419,0;3.8603,-2.8149,0;4.3615,-1.9496,0;4.5436,-2.6328,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.8584,-1.5122,0;7.8584,-1.5166,0;7.3562,-2.0144,0;6.7481,2.5619,0;6.2468,3.4271,0;6.9301,3.2452,0;7.9878,.5594,0;8.4891,1.4247,0;8.6711,.7414,0;2.6324,.053,0;2.1311,-.8123,0;.433,3.2604,0;
Duplicates	CHEMBL5192211
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192211.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192211.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192211.sdf