CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190030 (2532197)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey RQGWYZQAISWSSF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.3791

PSA 49.33

MR 91.4587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.38457

PM7_Total_Energy_ev -3421.9368

PM7_Electronic_Energy_ev -24788.52082

PM7_Dipole_Debye 3.10417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 389.66

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 2.3319350447186684

OPENEYE_Name ~{N}-(3-hydroxyphenyl)-2-(4-pentylphenyl)acetamide

SMILES c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)CCCCC

Canonical_SMILES CCCCCc1ccc(cc1)CC(=O)Nc1cccc(c1)O

InChI 1/C19H23NO2/c1-2-3-4-6-15-9-11-16(12-10-15)13-19(22)20-17-7-5-8-18(21)14-17/h5,7-12,14,21H,2-4,6,13H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H23NO2/c1-2-3-4-6-15-9-11-16(12-10-15)13-19(22)20-17-7-5-8-18(21)14-17/h5,7-12,14,21H,2-4,6,13H2,1H3,(H,20,22)

AuxInfo 1/1/N:14,17,19,18,1,16,6,7,4,5,2,3,15,8,10,9,11,12,13,20,22,21/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s9s13;s10;s14;s16;s17s18;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;4.3274,-3.5101,0;5.1971,-2.0089,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;5.2015,-3.014,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;4.0618,-6.9764,0;2.5966,-1.505,0;6.0668,-3.5152,0;4.5631,-6.1111,0;5.5656,-4.3805,0;5.0643,-5.2458,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;4.3252,-4.0101,0;5.6297,-1.7582,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6292,-6.7258,0;4.4945,-7.2271,0;3.8112,-7.4091,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.4995,-3.7659,0;6.3175,-3.0826,0;4.9957,-6.3618,0;4.1304,-5.8605,0;5.1329,-4.1299,0;5.9982,-4.6312,0;5.497,-5.4965,0;4.6317,-4.9952,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates CHEMBL5190030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190030.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	RQGWYZQAISWSSF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.3791
PSA	49.33
MR	91.4587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.38457
PM7_Total_Energy_ev	-3421.9368
PM7_Electronic_Energy_ev	-24788.52082
PM7_Dipole_Debye	3.10417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	389.66
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	2.3319350447186684
OPENEYE_Name	~{N}-(3-hydroxyphenyl)-2-(4-pentylphenyl)acetamide
SMILES	c1cc(cc(c1)O)NC(=O)Cc2ccc(cc2)CCCCC
Canonical_SMILES	CCCCCc1ccc(cc1)CC(=O)Nc1cccc(c1)O
InChI	1/C19H23NO2/c1-2-3-4-6-15-9-11-16(12-10-15)13-19(22)20-17-7-5-8-18(21)14-17/h5,7-12,14,21H,2-4,6,13H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H23NO2/c1-2-3-4-6-15-9-11-16(12-10-15)13-19(22)20-17-7-5-8-18(21)14-17/h5,7-12,14,21H,2-4,6,13H2,1H3,(H,20,22)
AuxInfo	1/1/N:14,17,19,18,1,16,6,7,4,5,2,3,15,8,10,9,11,12,13,20,22,21/E:(9,10)(11,12)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;;;s9s13;s10;s14;s16;s17s18;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;4.3274,-3.5101,0;5.1971,-2.0089,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;5.2015,-3.014,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;4.0618,-6.9764,0;2.5966,-1.505,0;6.0668,-3.5152,0;4.5631,-6.1111,0;5.5656,-4.3805,0;5.0643,-5.2458,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;4.3252,-4.0101,0;5.6297,-1.7582,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6292,-6.7258,0;4.4945,-7.2271,0;3.8112,-7.4091,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.4995,-3.7659,0;6.3175,-3.0826,0;4.9957,-6.3618,0;4.1304,-5.8605,0;5.1329,-4.1299,0;5.9982,-4.6312,0;5.497,-5.4965,0;4.6317,-4.9952,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	CHEMBL5190030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190030.sdf