CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188725 (2530723)

Formula C₂₀H₂₃NO₆

MW 373.4

InChIKey UHJHWOVDMBHPEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

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 3.02

logP 3.1458

PSA 77.46

MR 102.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.31748

PM7_Total_Energy_ev -4722.34002

PM7_Electronic_Energy_ev -37806.73842

PM7_Dipole_Debye 2.33469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 393.36

PM7_COSMO_Volue_cubic_ang 445.03

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.35891226369365

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

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

Canonical_SMILES C=CC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC

InChI 1/C20H23NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h6-11,22H,1,12H2,2-5H3

InChI_3D 1S/C20H23NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h6-11,22H,1,12H2,2-5H3

AuxInfo 1/0/N:13,16,17,18,19,14,1,2,3,4,5,20,6,7,9,8,10,11,15,12,21,23,22,24,25,26,27/E:(3,4)(10,11)(17,18)(25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;d13;s14;;;;;s6;s7s15s20;d15;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.9777,-.886,0;4.1124,.6178,0;.8675,.4975,0;4.1138,-.3822,0;-.8675,1.5027,0;0,2.0104,0;5.8489,-.3847,0;4.9836,1.1192,0;5.8563,.6205,0;2.3774,-3.3797,0;2.3789,-2.3797,0;3.2456,-1.881,0;-2.3886,3.3732,0;6.7084,-1.8885,0;5.8474,2.6205,0;7.5884,.618,0;2.3818,-.3797,0;3.2471,-.881,0;4.1109,-2.3822,0;0,3.0104,0;-2.3856,2.3732,0;6.7128,-.8885,0;4.9821,2.1192,0;6.7231,1.1192,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.9762,-1.386,0;3.6794,.8678,0;1.944,-3.6291,0;2.8101,-3.6303,0;1.9462,-2.1291,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.2084,-1.8862,0;7.2084,-1.8907,0;6.7062,-2.3884,0;6.0981,2.1878,0;5.5968,3.0531,0;6.28,2.8711,0;7.3378,.1853,0;7.839,1.0506,0;8.021,.3673,0;2.6324,.053,0;2.1311,-.8123,0;.433,3.2604,0;

Duplicates CHEMBL5188725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188725.sdf

Formula	C₂₀H₂₃NO₆
MW	373.4
InChIKey	UHJHWOVDMBHPEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
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	3.02
logP	3.1458
PSA	77.46
MR	102.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.31748
PM7_Total_Energy_ev	-4722.34002
PM7_Electronic_Energy_ev	-37806.73842
PM7_Dipole_Debye	2.33469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	393.36
PM7_COSMO_Volue_cubic_ang	445.03
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.35891226369365
OPENEYE_Name	~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILES	c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=C)O)OC
Canonical_SMILES	C=CC(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC
InChI	1/C20H23NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h6-11,22H,1,12H2,2-5H3
InChI_3D	1S/C20H23NO6/c1-6-19(23)21(12-13-7-8-16(24-2)15(22)9-13)14-10-17(25-3)20(27-5)18(11-14)26-4/h6-11,22H,1,12H2,2-5H3
AuxInfo	1/0/N:13,16,17,18,19,14,1,2,3,4,5,20,6,7,9,8,10,11,15,12,21,23,22,24,25,26,27/E:(3,4)(10,11)(17,18)(25,26)/rA:50nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;d13;s14;;;;;s6;s7s15s20;d15;s9;s8s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.9777,-.886,0;4.1124,.6178,0;.8675,.4975,0;4.1138,-.3822,0;-.8675,1.5027,0;0,2.0104,0;5.8489,-.3847,0;4.9836,1.1192,0;5.8563,.6205,0;2.3774,-3.3797,0;2.3789,-2.3797,0;3.2456,-1.881,0;-2.3886,3.3732,0;6.7084,-1.8885,0;5.8474,2.6205,0;7.5884,.618,0;2.3818,-.3797,0;3.2471,-.881,0;4.1109,-2.3822,0;0,3.0104,0;-2.3856,2.3732,0;6.7128,-.8885,0;4.9821,2.1192,0;6.7231,1.1192,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.9762,-1.386,0;3.6794,.8678,0;1.944,-3.6291,0;2.8101,-3.6303,0;1.9462,-2.1291,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;6.2084,-1.8862,0;7.2084,-1.8907,0;6.7062,-2.3884,0;6.0981,2.1878,0;5.5968,3.0531,0;6.28,2.8711,0;7.3378,.1853,0;7.839,1.0506,0;8.021,.3673,0;2.6324,.053,0;2.1311,-.8123,0;.433,3.2604,0;
Duplicates	CHEMBL5188725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188725.sdf