CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186031 (2527848)

Formula C₂₂H₂₂N₂O₂

MW 346.43

InChIKey DPTVYFINSWKZFX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

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 3.96

logP 4.0169

PSA 51.1

MR 105.737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.4691

PM7_Total_Energy_ev -3962.27861

PM7_Electronic_Energy_ev -31447.017

PM7_Dipole_Debye 5.03157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 380.02

PM7_COSMO_Volue_cubic_ang 430.31

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.662677222150343

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

SMILES c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3c(cc(cc3C)C)C

Canonical_SMILES O=C(Cc1c(C)cc(cc1C)C)Nc1ccc(=O)n(c1)c1ccccc1

InChI 1/C22H22N2O2/c1-15-11-16(2)20(17(3)12-15)13-21(25)23-18-9-10-22(26)24(14-18)19-7-5-4-6-8-19/h4-12,14H,13H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H22N2O2/c1-15-11-16(2)20(17(3)12-15)13-21(25)23-18-9-10-22(26)24(14-18)19-7-5-4-6-8-19/h4-12,14H,13H2,1-3H3,(H,23,25)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,13,14,6,7,22,15,8,9,10,16,12,11,18,17,24,23,26,25/E:(2,3)(5,6)(7,8)(11,12)(16,17)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d7;d9s10;d4s5;;d13;;s13d15;s14;;s8;s9;s10;s11s18;s12s15s17;s16s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;6.0741,-.5152,0;5.2044,-2.0165,0;6.0697,-1.5152,0;5.2043,-.0114,0;4.3346,-1.5127,0;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;6.935,-2.0165,0;5.2087,.9886,0;3.4693,-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;1.3012,3.2694,0;-1.3012,3.2694,0;6.5078,-.2665,0;5.2044,-2.5165,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.1857,-1.5839,0;6.6844,-2.4492,0;7.3677,-2.2671,0;5.7087,.9864,0;4.7087,.9908,0;5.2109,1.4886,0;3.2187,-1.5813,0;3.72,-2.4466,0;3.0367,-2.2646,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;

Duplicates CHEMBL5186031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186031.sdf

Formula	C₂₂H₂₂N₂O₂
MW	346.43
InChIKey	DPTVYFINSWKZFX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
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	3.96
logP	4.0169
PSA	51.1
MR	105.737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.4691
PM7_Total_Energy_ev	-3962.27861
PM7_Electronic_Energy_ev	-31447.017
PM7_Dipole_Debye	5.03157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	380.02
PM7_COSMO_Volue_cubic_ang	430.31
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.662677222150343
OPENEYE_Name	~{N}-(6-oxo-1-phenyl-3-pyridyl)-2-(2,4,6-trimethylphenyl)acetamide
SMILES	c1ccc(cc1)n2cc(ccc2=O)NC(=O)Cc3c(cc(cc3C)C)C
Canonical_SMILES	O=C(Cc1c(C)cc(cc1C)C)Nc1ccc(=O)n(c1)c1ccccc1
InChI	1/C22H22N2O2/c1-15-11-16(2)20(17(3)12-15)13-21(25)23-18-9-10-22(26)24(14-18)19-7-5-4-6-8-19/h4-12,14H,13H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H22N2O2/c1-15-11-16(2)20(17(3)12-15)13-21(25)23-18-9-10-22(26)24(14-18)19-7-5-4-6-8-19/h4-12,14H,13H2,1-3H3,(H,23,25)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,13,14,6,7,22,15,8,9,10,16,12,11,18,17,24,23,26,25/E:(2,3)(5,6)(7,8)(11,12)(16,17)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d7;d9s10;d4s5;;d13;;s13d15;s14;;s8;s9;s10;s11s18;s12s15s17;s16s18;d17;d18;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s24;/rC:0,5.0208,0;.8675,4.5233,0;-.8675,4.5233,0;.8675,3.5181,0;-.8675,3.5181,0;6.0741,-.5152,0;5.2044,-2.0165,0;6.0697,-1.5152,0;5.2043,-.0114,0;4.3346,-1.5127,0;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;6.935,-2.0165,0;5.2087,.9886,0;3.4693,-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;1.3012,3.2694,0;-1.3012,3.2694,0;6.5078,-.2665,0;5.2044,-2.5165,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.1857,-1.5839,0;6.6844,-2.4492,0;7.3677,-2.2671,0;5.7087,.9864,0;4.7087,.9908,0;5.2109,1.4886,0;3.2187,-1.5813,0;3.72,-2.4466,0;3.0367,-2.2646,0;3.2142,-.4389,0;3.7155,.4264,0;1.7321,-.5038,0;
Duplicates	CHEMBL5186031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186031.sdf