CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195270 (2537964)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey QUWOOJSKWNKARS-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.7911

PSA 58.56

MR 73.7567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.07375

PM7_Total_Energy_ev -3116.45585

PM7_Electronic_Energy_ev -19533.87556

PM7_Dipole_Debye 5.03418

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 294.45

PM7_COSMO_Volue_cubic_ang 311.63

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.3819182528492537

OPENEYE_Name ~{N}-(4-hydroxyphenyl)-2-(2-methylphenoxy)acetamide

SMILES c1ccc(c(c1)C)OCC(=O)Nc2ccc(cc2)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1ccccc1C

InChI 1/C15H15NO3/c1-11-4-2-3-5-14(11)19-10-15(18)16-12-6-8-13(17)9-7-12/h2-9,17H,10H2,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H15NO3/c1-11-4-2-3-5-14(11)19-10-15(18)16-12-6-8-13(17)9-7-12/h2-9,17H,10H2,1H3,(H,16,18)

AuxInfo 1/1/N:14,1,2,3,6,4,5,7,8,15,9,10,11,12,13,16,18,17,19/E:(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;s9;s13;s10s13;d13;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,3.5079,0;-3.4612,5.0104,0;-.8675,1.5027,0;-5.1992,4.0105,0;-4.3317,5.513,0;.8675,1.5027,0;-3.4641,4.0104,0;-5.2052,5.0156,0;0,2.0104,0;-1.7321,4.0104,0;2.3856,2.3732,0;-.866,3.5104,0;-2.5981,3.5104,0;-1.7321,5.0104,0;-6.0712,5.5156,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.0079,0;-3.0278,5.2598,0;-1.3012,1.7514,0;-5.6315,3.7592,0;-4.3303,6.013,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,3.0104,0;-6.5042,5.2656,0;

Duplicates CHEMBL5195270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195270.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	QUWOOJSKWNKARS-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.7911
PSA	58.56
MR	73.7567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.07375
PM7_Total_Energy_ev	-3116.45585
PM7_Electronic_Energy_ev	-19533.87556
PM7_Dipole_Debye	5.03418
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	294.45
PM7_COSMO_Volue_cubic_ang	311.63
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.3819182528492537
OPENEYE_Name	~{N}-(4-hydroxyphenyl)-2-(2-methylphenoxy)acetamide
SMILES	c1ccc(c(c1)C)OCC(=O)Nc2ccc(cc2)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccccc1C
InChI	1/C15H15NO3/c1-11-4-2-3-5-14(11)19-10-15(18)16-12-6-8-13(17)9-7-12/h2-9,17H,10H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H15NO3/c1-11-4-2-3-5-14(11)19-10-15(18)16-12-6-8-13(17)9-7-12/h2-9,17H,10H2,1H3,(H,16,18)
AuxInfo	1/1/N:14,1,2,3,6,4,5,7,8,15,9,10,11,12,13,16,18,17,19/E:(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;s9;s13;s10s13;d13;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,3.5079,0;-3.4612,5.0104,0;-.8675,1.5027,0;-5.1992,4.0105,0;-4.3317,5.513,0;.8675,1.5027,0;-3.4641,4.0104,0;-5.2052,5.0156,0;0,2.0104,0;-1.7321,4.0104,0;2.3856,2.3732,0;-.866,3.5104,0;-2.5981,3.5104,0;-1.7321,5.0104,0;-6.0712,5.5156,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.0079,0;-3.0278,5.2598,0;-1.3012,1.7514,0;-5.6315,3.7592,0;-4.3303,6.013,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,3.0104,0;-6.5042,5.2656,0;
Duplicates	CHEMBL5195270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195270.sdf