CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195490_p0 (2538215)

Formula C₂₁H₂₆N₂O₆

MW 402.45

InChIKey IAZCRWZZALFMPT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.5251

PSA 86.33

MR 109.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.2004

PM7_Total_Energy_ev -5072.81157

PM7_Electronic_Energy_ev -42200.80762

PM7_Dipole_Debye 2.46119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 418.58

PM7_COSMO_Volue_cubic_ang 485.01

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.9597330716388615

OPENEYE_Name 2-(dimethylamino)-~{N}-[5-methoxy-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide

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

Canonical_SMILES COc1ccc(c(c1)NC(=O)CN(C)C)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)

AuxInfo 1/1/N:15,16,17,18,19,20,2,1,3,4,5,21,7,9,6,8,10,11,14,13,12,22,23,25,24,26,27,28,29/E:(1,2)(4,5)(9,10)(17,18)(27,28)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s6s7;;;;;;;;s14;s8s14;s15s16s21;d13;d14;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/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;0,-1.75,0;2.5995,.495,0;4.3287,-1.5075,0;5.1969,-.0088,0;-.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;.866,-2.25,0;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;3.8287,-1.5068,0;4.8287,-1.5082,0;4.328,-2.0075,0;5.4463,-.4422,0;4.9475,.4246,0;5.6303,.2406,0;-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;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5195490_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p0.sdf

Formula	C₂₁H₂₆N₂O₆
MW	402.45
InChIKey	IAZCRWZZALFMPT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.5251
PSA	86.33
MR	109.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.2004
PM7_Total_Energy_ev	-5072.81157
PM7_Electronic_Energy_ev	-42200.80762
PM7_Dipole_Debye	2.46119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	418.58
PM7_COSMO_Volue_cubic_ang	485.01
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.9597330716388615
OPENEYE_Name	2-(dimethylamino)-~{N}-[5-methoxy-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
SMILES	c1cc(cc(c1C(=O)c2cc(c(c(c2)OC)OC)OC)NC(=O)CN(C)C)OC
Canonical_SMILES	COc1ccc(c(c1)NC(=O)CN(C)C)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H26N2O6/c1-23(2)12-19(24)22-16-11-14(26-3)7-8-15(16)20(25)13-9-17(27-4)21(29-6)18(10-13)28-5/h7-11H,12H2,1-6H3,(H,22,24)
AuxInfo	1/1/N:15,16,17,18,19,20,2,1,3,4,5,21,7,9,6,8,10,11,14,13,12,22,23,25,24,26,27,28,29/E:(1,2)(4,5)(9,10)(17,18)(27,28)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s5d6;s2d5;s3;d4;d10s11;s6s7;;;;;;;;s14;s8s14;s15s16s21;d13;d14;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/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;0,-1.75,0;2.5995,.495,0;4.3287,-1.5075,0;5.1969,-.0088,0;-.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;.866,-2.25,0;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;3.8287,-1.5068,0;4.8287,-1.5082,0;4.328,-2.0075,0;5.4463,-.4422,0;4.9475,.4246,0;5.6303,.2406,0;-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;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5195490_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195490_p0.sdf