CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188444 (2530423)

Formula C₂₀H₁₈N₂O₂

MW 318.37

InChIKey ZUTAWXWSWZPLKK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.4001

PSA 51.1

MR 95.8047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.39641

PM7_Total_Energy_ev -3662.17792

PM7_Electronic_Energy_ev -27082.35381

PM7_Dipole_Debye 5.41208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 349.05

PM7_COSMO_Volue_cubic_ang 386.91

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 2.648652185156452

OPENEYE_Name 2-(m-tolyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide

SMILES c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3cccc(c3)C

Canonical_SMILES O=C(Nc1ccc(=O)n(c1)c1ccccc1)Cc1cccc(c1)C

InChI 1/C20H18N2O2/c1-15-6-5-7-16(12-15)13-19(23)21-17-10-11-20(24)22(14-17)18-8-3-2-4-9-18/h2-12,14H,13H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H18N2O2/c1-15-6-5-7-16(12-15)13-19(23)21-17-10-11-20(24)22(14-17)18-8-3-2-4-9-18/h2-12,14H,13H2,1H3,(H,21,23)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,13,14,9,20,15,10,11,16,12,18,17,22,21,24,23/E:(3,4)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;d13;;s13d15;s14;;s10;s11s18;s12s15s17;s16s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s19;s20;s20;s22;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;5.2044,-2.0165,0;6.0697,-1.5152,0;4.3346,-1.5127,0;.8675,3.5181,0;-.8675,3.5181,0;5.2043,-.0114,0;6.0741,-.5152,0;4.3301,-.5075,0;0,3.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;6.9416,-.0177,0;3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;0,5.5208,0;1.3002,4.7739,0;-1.3001,4.7739,0;5.2044,-2.5165,0;6.5024,-1.7659,0;3.902,-1.7633,0;1.3012,3.2694,0;-1.3012,3.2694,0;5.2065,.4886,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.1903,-.4515,0;6.6928,.416,0;7.3753,.231,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5188444

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188444.sdf

Formula	C₂₀H₁₈N₂O₂
MW	318.37
InChIKey	ZUTAWXWSWZPLKK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.4001
PSA	51.1
MR	95.8047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.39641
PM7_Total_Energy_ev	-3662.17792
PM7_Electronic_Energy_ev	-27082.35381
PM7_Dipole_Debye	5.41208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	349.05
PM7_COSMO_Volue_cubic_ang	386.91
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	2.648652185156452
OPENEYE_Name	2-(m-tolyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide
SMILES	c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3cccc(c3)C
Canonical_SMILES	O=C(Nc1ccc(=O)n(c1)c1ccccc1)Cc1cccc(c1)C
InChI	1/C20H18N2O2/c1-15-6-5-7-16(12-15)13-19(23)21-17-10-11-20(24)22(14-17)18-8-3-2-4-9-18/h2-12,14H,13H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H18N2O2/c1-15-6-5-7-16(12-15)13-19(23)21-17-10-11-20(24)22(14-17)18-8-3-2-4-9-18/h2-12,14H,13H2,1H3,(H,21,23)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,13,14,9,20,15,10,11,16,12,18,17,22,21,24,23/E:(3,4)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;d13;;s13d15;s14;;s10;s11s18;s12s15s17;s16s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s19;s19;s20;s20;s22;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;5.2044,-2.0165,0;6.0697,-1.5152,0;4.3346,-1.5127,0;.8675,3.5181,0;-.8675,3.5181,0;5.2043,-.0114,0;6.0741,-.5152,0;4.3301,-.5075,0;0,3.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;6.9416,-.0177,0;3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.601,1.495,0;0,5.5208,0;1.3002,4.7739,0;-1.3001,4.7739,0;5.2044,-2.5165,0;6.5024,-1.7659,0;3.902,-1.7633,0;1.3012,3.2694,0;-1.3012,3.2694,0;5.2065,.4886,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.1903,-.4515,0;6.6928,.416,0;7.3753,.231,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5188444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188444.sdf