CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199621 (2542601)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey XJUVZSOXQLVHQG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.5273

PSA 68.23

MR 100.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.75569

PM7_Total_Energy_ev -4427.88495

PM7_Electronic_Energy_ev -35518.67124

PM7_Dipole_Debye 5.26361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 379.89

PM7_COSMO_Volue_cubic_ang 435.26

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.2625586240310076

OPENEYE_Name (~{E})-~{N}-[(3-hydroxyphenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)but-2-enamide

SMILES c1cc(cc(c1)O)CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CC

Canonical_SMILES C/C=C/C(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1cccc(c1)O

InChI 1/C20H23NO5/c1-5-7-19(23)21(13-14-8-6-9-16(22)10-14)15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12,22H,13H2,1-4H3

InChI_3D 1S/C20H23NO5/c1-5-7-19(23)21(13-14-8-6-9-16(22)10-14)15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12,22H,13H2,1-4H3/b7-5+

AuxInfo 1/0/N:16,17,18,19,14,1,13,2,3,4,5,6,20,7,8,9,10,11,15,12,21,23,22,24,25,26/E:(2,3)(11,12)(17,18)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;;w13;s13;s14;;;;s7;s8s15s20;d15;s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;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;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;2.601,1.495,0;3.4648,-.0063,0;2.6024,2.495,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.8997,1.2431,0;2.1676,1.2456,0;3.1024,2.4943,0;2.1025,2.4957,0;2.6032,2.995,0;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;-.433,3.2604,0;

Duplicates CHEMBL5199621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	XJUVZSOXQLVHQG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.5273
PSA	68.23
MR	100.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.75569
PM7_Total_Energy_ev	-4427.88495
PM7_Electronic_Energy_ev	-35518.67124
PM7_Dipole_Debye	5.26361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	379.89
PM7_COSMO_Volue_cubic_ang	435.26
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.2625586240310076
OPENEYE_Name	(~{E})-~{N}-[(3-hydroxyphenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)but-2-enamide
SMILES	c1cc(cc(c1)O)CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CC
Canonical_SMILES	C/C=C/C(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1cccc(c1)O
InChI	1/C20H23NO5/c1-5-7-19(23)21(13-14-8-6-9-16(22)10-14)15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12,22H,13H2,1-4H3
InChI_3D	1S/C20H23NO5/c1-5-7-19(23)21(13-14-8-6-9-16(22)10-14)15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12,22H,13H2,1-4H3/b7-5+
AuxInfo	1/0/N:16,17,18,19,14,1,13,2,3,4,5,6,20,7,8,9,10,11,15,12,21,23,22,24,25,26/E:(2,3)(11,12)(17,18)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;;w13;s13;s14;;;;s7;s8s15s20;d15;s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;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;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;2.601,1.495,0;3.4648,-.0063,0;2.6024,2.495,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.8997,1.2431,0;2.1676,1.2456,0;3.1024,2.4943,0;2.1025,2.4957,0;2.6032,2.995,0;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;-.433,3.2604,0;
Duplicates	CHEMBL5199621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.sdf