CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188567_p0 (2530550)

Formula C₂₁H₂₆N₂O₅

MW 386.45

InChIKey UAJDVLHWHQCXTN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.4043

PSA 78.05

MR 108.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.71418

PM7_Total_Energy_ev -4777.10238

PM7_Electronic_Energy_ev -41003.85011

PM7_Dipole_Debye 5.12418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 390.26

PM7_COSMO_Volue_cubic_ang 477.85

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.509755092761004

OPENEYE_Name ~{N}-[5-methoxy-2-[1-(3,4,5-trimethoxyphenyl)vinyl]phenyl]-2-(methylamino)acetamide

SMILES c1cc(cc(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)CNC)OC

Canonical_SMILES CNCC(=O)Nc1cc(OC)ccc1C(=C)c1cc(OC)c(c(c1)OC)OC

InChI 1/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)

AuxInfo 1/1/N:13,16,17,18,19,20,2,1,3,4,5,21,14,7,9,6,8,10,11,15,12,23,22,24,25,26,27,28/E:(4,5)(9,10)(18,19)(26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;;s6s7d13;;;;;;;s15;s8s15;s16s21;d15;s9s17;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;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7306,-1.7475,0;-.8631,-3.25,0;.8675,1.5027,0;;-.866,-2.25,0;.8675,.4975,0;0,2.0104,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;-2.6071,-3.2552,0;.866,-2.25,0;0,-1.75,0;2.5995,.495,0;4.3287,-1.5075,0;-.866,3.5104,0;-3.4627,-.7475,0;-2.5952,-5.2552,0;-4.3391,-3.2552,0;3.4648,-.0063,0;1.7328,-.0038,0;4.3301,-.5075,0;2.601,1.495,0;0,3.0104,0;-3.4657,-1.7475,0;-1.7307,-4.7526,0;-3.4731,-3.7552,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;1.3012,1.7514,0;.866,-2.75,0;1.299,-2,0;4.8287,-1.5082,0;3.8287,-1.5068,0;4.328,-2.0075,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9627,-.7461,0;-2.9628,-.749,0;-3.4613,-.2475,0;-2.8465,-4.8229,0;-2.344,-5.6874,0;-3.0275,-5.5065,0;-4.5891,-3.6882,0;-4.0891,-2.8222,0;-4.7721,-3.0052,0;3.7155,.4264,0;3.2142,-.4389,0;1.7321,-.5038,0;4.7635,-.2582,0;

Duplicates CHEMBL5188567_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p0.sdf

Formula	C₂₁H₂₆N₂O₅
MW	386.45
InChIKey	UAJDVLHWHQCXTN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.4043
PSA	78.05
MR	108.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.71418
PM7_Total_Energy_ev	-4777.10238
PM7_Electronic_Energy_ev	-41003.85011
PM7_Dipole_Debye	5.12418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	390.26
PM7_COSMO_Volue_cubic_ang	477.85
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.509755092761004
OPENEYE_Name	~{N}-[5-methoxy-2-[1-(3,4,5-trimethoxyphenyl)vinyl]phenyl]-2-(methylamino)acetamide
SMILES	c1cc(cc(c1C(=C)c2cc(c(c(c2)OC)OC)OC)NC(=O)CNC)OC
Canonical_SMILES	CNCC(=O)Nc1cc(OC)ccc1C(=C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H26N2O5/c1-13(14-9-18(26-4)21(28-6)19(10-14)27-5)16-8-7-15(25-3)11-17(16)23-20(24)12-22-2/h7-11,22H,1,12H2,2-6H3,(H,23,24)
AuxInfo	1/1/N:13,16,17,18,19,20,2,1,3,4,5,21,14,7,9,6,8,10,11,15,12,23,22,24,25,26,27,28/E:(4,5)(9,10)(18,19)(26,27)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;;s6s7d13;;;;;;;s15;s8s15;s16s21;d15;s9s17;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;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.7306,-1.7475,0;-.8631,-3.25,0;.8675,1.5027,0;;-.866,-2.25,0;.8675,.4975,0;0,2.0104,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;-2.6071,-3.2552,0;.866,-2.25,0;0,-1.75,0;2.5995,.495,0;4.3287,-1.5075,0;-.866,3.5104,0;-3.4627,-.7475,0;-2.5952,-5.2552,0;-4.3391,-3.2552,0;3.4648,-.0063,0;1.7328,-.0038,0;4.3301,-.5075,0;2.601,1.495,0;0,3.0104,0;-3.4657,-1.7475,0;-1.7307,-4.7526,0;-3.4731,-3.7552,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;1.3012,1.7514,0;.866,-2.75,0;1.299,-2,0;4.8287,-1.5082,0;3.8287,-1.5068,0;4.328,-2.0075,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-3.9627,-.7461,0;-2.9628,-.749,0;-3.4613,-.2475,0;-2.8465,-4.8229,0;-2.344,-5.6874,0;-3.0275,-5.5065,0;-4.5891,-3.6882,0;-4.0891,-2.8222,0;-4.7721,-3.0052,0;3.7155,.4264,0;3.2142,-.4389,0;1.7321,-.5038,0;4.7635,-.2582,0;
Duplicates	CHEMBL5188567_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188567_p0.sdf