CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185797 (2527596)

Formula C₂₁H₂₀N₂O₂

MW 332.4

InChIKey UNBFZFPNLRGKEF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

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 3.66

logP 3.7085

PSA 51.1

MR 100.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.43789

PM7_Total_Energy_ev -3812.2815

PM7_Electronic_Energy_ev -29278.40297

PM7_Dipole_Debye 5.57168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 361.48

PM7_COSMO_Volue_cubic_ang 408.2

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.6191771480331263

OPENEYE_Name 2-(2,4-dimethylphenyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide

SMILES c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccc(cc3C)C

Canonical_SMILES O=C(Cc1ccc(cc1C)C)Nc1ccc(=O)n(c1)c1ccccc1

InChI 1/C21H20N2O2/c1-15-8-9-17(16(2)12-15)13-20(24)22-18-10-11-21(25)23(14-18)19-6-4-3-5-7-19/h3-12,14H,13H2,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H20N2O2/c1-15-8-9-17(16(2)12-15)13-20(24)22-18-10-11-21(25)23(14-18)19-6-4-3-5-7-19/h3-12,14H,13H2,1-2H3,(H,22,24)

AuxInfo 1/1/N:19,20,1,2,3,6,7,4,5,13,14,8,21,15,9,11,10,16,12,18,17,23,22,25,24/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s5;s8d10;d6s7;;d13;;s13d15;s14;;s9;s11;s10s18;s12s15s17;s16s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;6.0653,-.5048,0;5.1999,-.0036,0;.8675,3.5181,0;-.8675,3.5181,0;5.1999,-2.0088,0;6.0697,-1.5049,0;4.3301,-.5075,0;4.3257,-1.5127,0;0,3.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;6.9372,-2.0023,0;3.4605,-2.014,0;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;6.4979,-.2542,0;5.1999,.4964,0;1.3012,3.2694,0;-1.3012,3.2694,0;5.2021,-2.5088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.6885,-2.4361,0;7.1859,-1.5686,0;7.3709,-2.251,0;3.2098,-1.5813,0;3.7111,-2.4466,0;3.0278,-2.2646,0;3.7155,.4264,0;3.2142,-.4389,0;1.7321,-.5038,0;

Duplicates CHEMBL5185797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185797.sdf

Formula	C₂₁H₂₀N₂O₂
MW	332.4
InChIKey	UNBFZFPNLRGKEF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
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	3.66
logP	3.7085
PSA	51.1
MR	100.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.43789
PM7_Total_Energy_ev	-3812.2815
PM7_Electronic_Energy_ev	-29278.40297
PM7_Dipole_Debye	5.57168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	361.48
PM7_COSMO_Volue_cubic_ang	408.2
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.6191771480331263
OPENEYE_Name	2-(2,4-dimethylphenyl)-~{N}-(6-oxo-1-phenyl-3-pyridyl)acetamide
SMILES	c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3ccc(cc3C)C
Canonical_SMILES	O=C(Cc1ccc(cc1C)C)Nc1ccc(=O)n(c1)c1ccccc1
InChI	1/C21H20N2O2/c1-15-8-9-17(16(2)12-15)13-20(24)22-18-10-11-21(25)23(14-18)19-6-4-3-5-7-19/h3-12,14H,13H2,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H20N2O2/c1-15-8-9-17(16(2)12-15)13-20(24)22-18-10-11-21(25)23(14-18)19-6-4-3-5-7-19/h3-12,14H,13H2,1-2H3,(H,22,24)
AuxInfo	1/1/N:19,20,1,2,3,6,7,4,5,13,14,8,21,15,9,11,10,16,12,18,17,23,22,25,24/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s5;s8d10;d6s7;;d13;;s13d15;s14;;s9;s11;s10s18;s12s15s17;s16s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;6.0653,-.5048,0;5.1999,-.0036,0;.8675,3.5181,0;-.8675,3.5181,0;5.1999,-2.0088,0;6.0697,-1.5049,0;4.3301,-.5075,0;4.3257,-1.5127,0;0,3.0104,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.5995,.495,0;6.9372,-2.0023,0;3.4605,-2.014,0;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;6.4979,-.2542,0;5.1999,.4964,0;1.3012,3.2694,0;-1.3012,3.2694,0;5.2021,-2.5088,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.6885,-2.4361,0;7.1859,-1.5686,0;7.3709,-2.251,0;3.2098,-1.5813,0;3.7111,-2.4466,0;3.0278,-2.2646,0;3.7155,.4264,0;3.2142,-.4389,0;1.7321,-.5038,0;
Duplicates	CHEMBL5185797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185797.sdf