CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190075 (2532249)

Formula C₁₉H₂₂N₂O

MW 294.4

InChIKey PIGGULODKQBYSH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

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 3.96

logP 4.3835

PSA 41.99

MR 89.9237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.11924

PM7_Total_Energy_ev -3298.96335

PM7_Electronic_Energy_ev -24435.60984

PM7_Dipole_Debye 4.97898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 338.13

PM7_COSMO_Volue_cubic_ang 374.04

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.5915014506769825

OPENEYE_Name ~{N}-(4-cyclohexylphenyl)-2-(3-pyridyl)acetamide

SMILES c1cc(cnc1)CC(=O)Nc2ccc(cc2)C3CCCCC3

Canonical_SMILES O=C(Cc1cccnc1)Nc1ccc(cc1)C1CCCCC1

InChI 1/C19H22N2O/c22-19(13-15-5-4-12-20-14-15)21-18-10-8-17(9-11-18)16-6-2-1-3-7-16/h4-5,8-12,14,16H,1-3,6-7,13H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H22N2O/c22-19(13-15-5-4-12-20-14-15)21-18-10-8-17(9-11-18)16-6-2-1-3-7-16/h4-5,8-12,14,16H,1-3,6-7,13H2,(H,21,22)

AuxInfo 1/1/N:13,14,15,1,4,16,17,2,3,5,6,7,19,8,10,18,9,11,12,20,21,22/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;;;s13;s13;s14;s15;s9s16s17;s10s12;d7s8;s11s12;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;/rC:-.8675,.4975,0;5.2044,-2.0165,0;6.0741,-.5152,0;;4.3346,-1.5127,0;5.2043,-.0114,0;-.8675,1.5027,0;.8675,1.5027,0;6.0697,-1.5152,0;.8675,.4975,0;4.3301,-.5075,0;2.5981,-.505,0;8.2652,-4.2839,0;7.2804,-4.1098,0;8.9128,-3.522,0;6.9398,-3.164,0;8.5722,-2.5762,0;7.584,-2.3924,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.3001,.2469,0;5.2044,-2.5165,0;6.5078,-.2665,0;0,-.5,0;3.902,-1.7633,0;5.2065,.4886,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6971,-4.5358,0;8.093,-4.7534,0;7.2797,-4.6098,0;6.7878,-4.1954,0;9.3469,-3.2739,0;9.2321,-3.9067,0;6.5065,-3.4134,0;6.6182,-2.7812,0;8.5759,-2.0762,0;9.0651,-2.492,0;7.7576,-1.9235,0;1.9834,.4289,0;1.4822,-.4364,0;3.4656,.4937,0;

Duplicates CHEMBL5190075

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190075.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190075.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190075.sdf

Formula	C₁₉H₂₂N₂O
MW	294.4
InChIKey	PIGGULODKQBYSH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
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	3.96
logP	4.3835
PSA	41.99
MR	89.9237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.11924
PM7_Total_Energy_ev	-3298.96335
PM7_Electronic_Energy_ev	-24435.60984
PM7_Dipole_Debye	4.97898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	338.13
PM7_COSMO_Volue_cubic_ang	374.04
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.5915014506769825
OPENEYE_Name	~{N}-(4-cyclohexylphenyl)-2-(3-pyridyl)acetamide
SMILES	c1cc(cnc1)CC(=O)Nc2ccc(cc2)C3CCCCC3
Canonical_SMILES	O=C(Cc1cccnc1)Nc1ccc(cc1)C1CCCCC1
InChI	1/C19H22N2O/c22-19(13-15-5-4-12-20-14-15)21-18-10-8-17(9-11-18)16-6-2-1-3-7-16/h4-5,8-12,14,16H,1-3,6-7,13H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H22N2O/c22-19(13-15-5-4-12-20-14-15)21-18-10-8-17(9-11-18)16-6-2-1-3-7-16/h4-5,8-12,14,16H,1-3,6-7,13H2,(H,21,22)
AuxInfo	1/1/N:13,14,15,1,4,16,17,2,3,5,6,7,19,8,10,18,9,11,12,20,21,22/E:(2,3)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;;;s13;s13;s14;s15;s9s16s17;s10s12;d7s8;s11s12;d12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;/rC:-.8675,.4975,0;5.2044,-2.0165,0;6.0741,-.5152,0;;4.3346,-1.5127,0;5.2043,-.0114,0;-.8675,1.5027,0;.8675,1.5027,0;6.0697,-1.5152,0;.8675,.4975,0;4.3301,-.5075,0;2.5981,-.505,0;8.2652,-4.2839,0;7.2804,-4.1098,0;8.9128,-3.522,0;6.9398,-3.164,0;8.5722,-2.5762,0;7.584,-2.3924,0;1.7328,-.0038,0;0,2.0104,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.3001,.2469,0;5.2044,-2.5165,0;6.5078,-.2665,0;0,-.5,0;3.902,-1.7633,0;5.2065,.4886,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6971,-4.5358,0;8.093,-4.7534,0;7.2797,-4.6098,0;6.7878,-4.1954,0;9.3469,-3.2739,0;9.2321,-3.9067,0;6.5065,-3.4134,0;6.6182,-2.7812,0;8.5759,-2.0762,0;9.0651,-2.492,0;7.7576,-1.9235,0;1.9834,.4289,0;1.4822,-.4364,0;3.4656,.4937,0;
Duplicates	CHEMBL5190075
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190075.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190075.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190075.sdf