CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186980 (2528864)

Formula C₁₅H₁₅NO₃

MW 257.29

InChIKey OTXSEOHBMQFDBM-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 1.94

logP 2.655

PSA 58.56

MR 73.7567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.57588

PM7_Total_Energy_ev -3116.88183

PM7_Electronic_Energy_ev -19934.02903

PM7_Dipole_Debye 3.98796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 293.15

PM7_COSMO_Volue_cubic_ang 311.55

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.3664246158224245

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-(4-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)O

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

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

AuxInfo 1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,12,11,13,16,18,17,19/E:(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;;s9s13;s10s13;d13;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;-.8675,1.5027,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;6.0668,-3.5152,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;-1.3012,1.7514,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates CHEMBL5186980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186980.sdf

Formula	C₁₅H₁₅NO₃
MW	257.29
InChIKey	OTXSEOHBMQFDBM-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	1.94
logP	2.655
PSA	58.56
MR	73.7567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.57588
PM7_Total_Energy_ev	-3116.88183
PM7_Electronic_Energy_ev	-19934.02903
PM7_Dipole_Debye	3.98796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	293.15
PM7_COSMO_Volue_cubic_ang	311.55
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.3664246158224245
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(4-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)O
InChI	1/C15H15NO3/c1-19-14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(17)10-12/h2-8,10,17H,9H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H15NO3/c1-19-14-7-5-11(6-8-14)9-15(18)16-12-3-2-4-13(17)10-12/h2-8,10,17H,9H2,1H3,(H,16,18)
AuxInfo	1/1/N:14,1,4,5,2,3,6,7,15,8,9,10,12,11,13,16,18,17,19/E:(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;;s9s13;s10s13;d13;s12;s11s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;-.8675,1.5027,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;6.0668,-3.5152,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;-1.3012,1.7514,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	CHEMBL5186980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186980.sdf