CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188674 (2530662)

Formula C₂₀H₂₄N₂O

MW 308.42

InChIKey LHKOKUGZZNNUFR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.4927

PSA 41.99

MR 93.4142

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.1959

PM7_Total_Energy_ev -3448.79507

PM7_Electronic_Energy_ev -26737.47704

PM7_Dipole_Debye 3.21451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 347.76

PM7_COSMO_Volue_cubic_ang 402.2

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 9.277

PM7_Global_Hardness_ev 4.6385

PM7_Global_Softness_ev 0.21558693543171284

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -1.159625

PM7_Electrophilicity_ev 2.6588468524307425

OPENEYE_Name 4-cyclohexyl-~{N}-[2-(3-pyridyl)ethyl]benzamide

SMILES c1cc(cnc1)CCNC(=O)c2ccc(cc2)C3CCCCC3

Canonical_SMILES O=C(c1ccc(cc1)C1CCCCC1)NCCc1cccnc1

InChI 1/C20H24N2O/c23-20(22-14-12-16-5-4-13-21-15-16)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h4-5,8-11,13,15,17H,1-3,6-7,12,14H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H24N2O/c23-20(22-14-12-16-5-4-13-21-15-16)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h4-5,8-11,13,15,17H,1-3,6-7,12,14H2,(H,22,23)

AuxInfo 1/1/N:13,14,15,1,6,16,17,4,5,2,3,19,7,20,8,11,18,10,9,12,21,22,23/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s13;s13;s14;s15;s10s16s17;s11;s19;d7s8;s12s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;/rC:-.8675,.4975,0;6.0608,-.5075,0;5.1911,-2.0088,0;6.9306,-1.0114,0;6.0609,-2.5127,0;;-.8675,1.5027,0;.8675,1.5027,0;5.1954,-1.0088,0;6.935,-2.0165,0;.8675,.4975,0;4.3301,-.5075,0;9.1305,-4.7852,0;8.1457,-4.611,0;9.7781,-4.0232,0;7.8051,-3.6653,0;9.4375,-3.0775,0;8.4493,-2.8937,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.3001,.2469,0;6.0608,-.0075,0;4.7574,-2.2575,0;7.3632,-.7607,0;6.0587,-3.0127,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.5624,-5.0371,0;8.9583,-5.2546,0;8.145,-5.111,0;7.6531,-4.6967,0;10.2122,-3.7751,0;10.0974,-4.4079,0;7.3718,-3.9147,0;7.4835,-3.2824,0;9.4412,-2.5775,0;9.9304,-2.9933,0;8.6229,-2.4248,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;

Duplicates CHEMBL5188674

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188674.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188674.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188674.sdf

Formula	C₂₀H₂₄N₂O
MW	308.42
InChIKey	LHKOKUGZZNNUFR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.4927
PSA	41.99
MR	93.4142
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.1959
PM7_Total_Energy_ev	-3448.79507
PM7_Electronic_Energy_ev	-26737.47704
PM7_Dipole_Debye	3.21451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	347.76
PM7_COSMO_Volue_cubic_ang	402.2
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	9.277
PM7_Global_Hardness_ev	4.6385
PM7_Global_Softness_ev	0.21558693543171284
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-1.159625
PM7_Electrophilicity_ev	2.6588468524307425
OPENEYE_Name	4-cyclohexyl-~{N}-[2-(3-pyridyl)ethyl]benzamide
SMILES	c1cc(cnc1)CCNC(=O)c2ccc(cc2)C3CCCCC3
Canonical_SMILES	O=C(c1ccc(cc1)C1CCCCC1)NCCc1cccnc1
InChI	1/C20H24N2O/c23-20(22-14-12-16-5-4-13-21-15-16)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h4-5,8-11,13,15,17H,1-3,6-7,12,14H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H24N2O/c23-20(22-14-12-16-5-4-13-21-15-16)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h4-5,8-11,13,15,17H,1-3,6-7,12,14H2,(H,22,23)
AuxInfo	1/1/N:13,14,15,1,6,16,17,4,5,2,3,19,7,20,8,11,18,10,9,12,21,22,23/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;s9;;s13;s13;s14;s15;s10s16s17;s11;s19;d7s8;s12s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s22;/rC:-.8675,.4975,0;6.0608,-.5075,0;5.1911,-2.0088,0;6.9306,-1.0114,0;6.0609,-2.5127,0;;-.8675,1.5027,0;.8675,1.5027,0;5.1954,-1.0088,0;6.935,-2.0165,0;.8675,.4975,0;4.3301,-.5075,0;9.1305,-4.7852,0;8.1457,-4.611,0;9.7781,-4.0232,0;7.8051,-3.6653,0;9.4375,-3.0775,0;8.4493,-2.8937,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.3001,.2469,0;6.0608,-.0075,0;4.7574,-2.2575,0;7.3632,-.7607,0;6.0587,-3.0127,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.5624,-5.0371,0;8.9583,-5.2546,0;8.145,-5.111,0;7.6531,-4.6967,0;10.2122,-3.7751,0;10.0974,-4.4079,0;7.3718,-3.9147,0;7.4835,-3.2824,0;9.4412,-2.5775,0;9.9304,-2.9933,0;8.6229,-2.4248,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;
Duplicates	CHEMBL5188674
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188674.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188674.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188674.sdf