CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195529 (108585)

Formula C₂₆H₂₂N₂O₄

MW 426.47

InChIKey HDMONPHKMIZXDH-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.4731

PSA 76.66

MR 123.786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.91449

PM7_Total_Energy_ev -5043.08805

PM7_Electronic_Energy_ev -46094.09362

PM7_Dipole_Debye 4.66255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 396.2

PM7_COSMO_Volue_cubic_ang 505.55

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.3829474453050685

OPENEYE_Name ~{N}-[2-[2-(3-methoxyphenoxy)anilino]-2-oxo-ethyl]naphthalene-1-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)NCC(=O)Nc3ccccc3Oc4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)Oc1ccccc1NC(=O)CNC(=O)c1cccc2c1cccc2

InChI 1/C26H22N2O4/c1-31-19-10-7-11-20(16-19)32-24-15-5-4-14-23(24)28-25(29)17-27-26(30)22-13-6-9-18-8-2-3-12-21(18)22/h2-16H,17H2,1H3,(H,27,30)(H,28,29)/f/h27-28H

InChI_3D 1S/C26H22N2O4/c1-31-19-10-7-11-20(16-19)32-24-15-5-4-14-23(24)28-25(29)17-27-26(30)22-13-6-9-18-8-2-3-12-21(18)22/h2-16H,17H2,1H3,(H,27,30)(H,28,29)

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,9,14,13,8,10,11,12,15,26,16,21,20,17,18,19,22,24,23,28,27,30,29,32,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s5;s3;s4;d6;s6;;d7s9;d8s16;d10s17;d11;s13d15;d14s15;d12s19;s18;;;s24;s19s24;s23s26;d23;d24;s20s22;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s28;/rC:;0,1.0057,0;3.4438,8.0147,0;4.3056,8.5221,0;3.4748,.0022,0;8.4268,8.9164,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4465,7.0147,0;5.1789,8.0244,0;7.5658,8.4077,0;9.3008,8.4199,0;8.444,6.9113,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3199,6.517,0;7.5699,7.4077,0;9.3139,7.4149,0;5.1905,7.0193,0;2.5985,2.5124,0;3.4579,5.0147,0;10.1905,5.9211,0;3.4605,4.0147,0;4.3226,5.517,0;3.4632,3.0147,0;1.7312,3.0101,0;2.5905,5.5124,0;6.0593,6.5242,0;10.1834,6.921,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0094,8.2623,0;4.302,9.0221,0;3.9078,-.2478,0;8.4225,9.4164,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0146,6.7629,0;5.6098,8.2781,0;7.131,8.6547,0;9.7313,8.6743,0;8.4461,6.4113,0;9.6905,5.9175,0;10.6905,5.9246,0;10.194,5.4211,0;2.9605,4.0134,0;3.9605,4.016,0;4.7562,5.2682,0;3.8969,2.7659,0;

Duplicates ChEBI195529

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195529.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195529.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195529.sdf

Formula	C₂₆H₂₂N₂O₄
MW	426.47
InChIKey	HDMONPHKMIZXDH-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.4731
PSA	76.66
MR	123.786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.91449
PM7_Total_Energy_ev	-5043.08805
PM7_Electronic_Energy_ev	-46094.09362
PM7_Dipole_Debye	4.66255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	396.2
PM7_COSMO_Volue_cubic_ang	505.55
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.3829474453050685
OPENEYE_Name	~{N}-[2-[2-(3-methoxyphenoxy)anilino]-2-oxo-ethyl]naphthalene-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)NCC(=O)Nc3ccccc3Oc4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)Oc1ccccc1NC(=O)CNC(=O)c1cccc2c1cccc2
InChI	1/C26H22N2O4/c1-31-19-10-7-11-20(16-19)32-24-15-5-4-14-23(24)28-25(29)17-27-26(30)22-13-6-9-18-8-2-3-12-21(18)22/h2-16H,17H2,1H3,(H,27,30)(H,28,29)/f/h27-28H
InChI_3D	1S/C26H22N2O4/c1-31-19-10-7-11-20(16-19)32-24-15-5-4-14-23(24)28-25(29)17-27-26(30)22-13-6-9-18-8-2-3-12-21(18)22/h2-16H,17H2,1H3,(H,27,30)(H,28,29)
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,9,14,13,8,10,11,12,15,26,16,21,20,17,18,19,22,24,23,28,27,30,29,32,31/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s5;s3;s4;d6;s6;;d7s9;d8s16;d10s17;d11;s13d15;d14s15;d12s19;s18;;;s24;s19s24;s23s26;d23;d24;s20s22;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;s28;/rC:;0,1.0057,0;3.4438,8.0147,0;4.3056,8.5221,0;3.4748,.0022,0;8.4268,8.9164,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4465,7.0147,0;5.1789,8.0244,0;7.5658,8.4077,0;9.3008,8.4199,0;8.444,6.9113,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3199,6.517,0;7.5699,7.4077,0;9.3139,7.4149,0;5.1905,7.0193,0;2.5985,2.5124,0;3.4579,5.0147,0;10.1905,5.9211,0;3.4605,4.0147,0;4.3226,5.517,0;3.4632,3.0147,0;1.7312,3.0101,0;2.5905,5.5124,0;6.0593,6.5242,0;10.1834,6.921,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0094,8.2623,0;4.302,9.0221,0;3.9078,-.2478,0;8.4225,9.4164,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0146,6.7629,0;5.6098,8.2781,0;7.131,8.6547,0;9.7313,8.6743,0;8.4461,6.4113,0;9.6905,5.9175,0;10.6905,5.9246,0;10.194,5.4211,0;2.9605,4.0134,0;3.9605,4.016,0;4.7562,5.2682,0;3.8969,2.7659,0;
Duplicates	ChEBI195529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195529.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195529.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195529.sdf