CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196699 (2539511)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey ILNDMHXCLPLGFY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 2.958

PSA 47.56

MR 78.2257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.88469

PM7_Total_Energy_ev -3266.36972

PM7_Electronic_Energy_ev -21689.5058

PM7_Dipole_Debye 4.57955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -0.115

PM7_COSMO_Area_square_ang 312.66

PM7_COSMO_Volue_cubic_ang 334.82

PM7_Electron_Affinity_ev 0.115

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.282776255049048

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

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

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

InChI 1/C16H17NO3/c1-19-14-8-6-12(7-9-14)10-16(18)17-13-4-3-5-15(11-13)20-2/h3-9,11H,10H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H17NO3/c1-19-14-8-6-12(7-9-14)10-16(18)17-13-4-3-5-15(11-13)20-2/h3-9,11H,10H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,1,4,5,2,3,6,7,16,8,9,10,11,12,13,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;;;s9s13;s10s13;d13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;/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;-.866,3.5104,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.0104,0;-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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;

Duplicates CHEMBL5196699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196699.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	ILNDMHXCLPLGFY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	2.958
PSA	47.56
MR	78.2257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.88469
PM7_Total_Energy_ev	-3266.36972
PM7_Electronic_Energy_ev	-21689.5058
PM7_Dipole_Debye	4.57955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-0.115
PM7_COSMO_Area_square_ang	312.66
PM7_COSMO_Volue_cubic_ang	334.82
PM7_Electron_Affinity_ev	0.115
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.282776255049048
OPENEYE_Name	~{N}-(3-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)OC)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)OC
InChI	1/C16H17NO3/c1-19-14-8-6-12(7-9-14)10-16(18)17-13-4-3-5-15(11-13)20-2/h3-9,11H,10H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H17NO3/c1-19-14-8-6-12(7-9-14)10-16(18)17-13-4-3-5-15(11-13)20-2/h3-9,11H,10H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,1,4,5,2,3,6,7,16,8,9,10,11,12,13,17,18,19,20/E:(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s4d8;s6d7;d5s8;;;;s9s13;s10s13;d13;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;/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;-.866,3.5104,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.0104,0;-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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;
Duplicates	CHEMBL5196699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196699.sdf