CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198156 (2541065)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey AGDUICNLSDZXNC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 2.9494

PSA 38.33

MR 71.7337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.49316

PM7_Total_Energy_ev -2821.42661

PM7_Electronic_Energy_ev -18043.21669

PM7_Dipole_Debye 5.17778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 282.7

PM7_COSMO_Volue_cubic_ang 299.07

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.337579640684192

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

SMILES c1ccc(cc1)NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1ccccc1

InChI 1/C15H15NO2/c1-18-14-9-7-12(8-10-14)11-15(17)16-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H15NO2/c1-18-14-9-7-12(8-10-14)11-15(17)16-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)

AuxInfo 1/1/N:14,1,2,3,6,7,4,5,8,9,15,10,11,12,13,16,17,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10s13;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;-.866,3.5104,0;0,9.0208,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;

Duplicates CHEMBL5198156

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198156.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	AGDUICNLSDZXNC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	2.9494
PSA	38.33
MR	71.7337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.49316
PM7_Total_Energy_ev	-2821.42661
PM7_Electronic_Energy_ev	-18043.21669
PM7_Dipole_Debye	5.17778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	282.7
PM7_COSMO_Volue_cubic_ang	299.07
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.337579640684192
OPENEYE_Name	2-(4-methoxyphenyl)-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1ccccc1
InChI	1/C15H15NO2/c1-18-14-9-7-12(8-10-14)11-15(17)16-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H15NO2/c1-18-14-9-7-12(8-10-14)11-15(17)16-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,16,17)
AuxInfo	1/1/N:14,1,2,3,6,7,4,5,8,9,15,10,11,12,13,16,17,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10s13;s11s13;d13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;-.866,3.5104,0;0,9.0208,0;-.866,4.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,8.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;
Duplicates	CHEMBL5198156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198156.sdf