CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187519 (2529441)

Formula C₂₀H₁₇NO₃

MW 319.36

InChIKey DEHHDPSCLUPJQP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.1497

PSA 58.56

MR 94.2267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.81501

PM7_Total_Energy_ev -3757.38636

PM7_Electronic_Energy_ev -28146.80996

PM7_Dipole_Debye 4.89548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 328.38

PM7_COSMO_Volue_cubic_ang 387.47

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.3723114056420234

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

SMILES c1ccc(cc1)c2ccccc2OCC(=O)Nc3ccc(cc3)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1ccccc1c1ccccc1

InChI 1/C20H17NO3/c22-17-12-10-16(11-13-17)21-20(23)14-24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13,22H,14H2,(H,21,23)/f/h21H

InChI_3D 1S/C20H17NO3/c22-17-12-10-16(11-13-17)21-20(23)14-24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13,22H,14H2,(H,21,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,20,14,16,17,15,18,19,21,23,22,24/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8s14;s9d10;s12d13;d11s15;;s19;s16s19;d19;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;4.3243,6.5206,0;5.1962,5.0206,0;.8631,4.5155,0;5.1933,7.0258,0;6.0653,5.5258,0;0,2.0104,0;0,3.0104,0;4.3301,5.5206,0;6.0682,6.531,0;.872,3.5104,0;3.4685,4.0181,0;2.604,3.5155,0;3.4656,5.0181,0;4.336,3.5206,0;6.9328,7.0335,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;3.8902,6.7687,0;5.197,4.5206,0;1.2946,4.7681,0;5.1904,7.5258,0;6.4983,5.2758,0;2.8553,3.0832,0;2.3527,3.9478,0;3.0318,5.2668,0;6.9313,7.5335,0;

Duplicates CHEMBL5187519

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187519.sdf

Formula	C₂₀H₁₇NO₃
MW	319.36
InChIKey	DEHHDPSCLUPJQP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.1497
PSA	58.56
MR	94.2267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.81501
PM7_Total_Energy_ev	-3757.38636
PM7_Electronic_Energy_ev	-28146.80996
PM7_Dipole_Debye	4.89548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	328.38
PM7_COSMO_Volue_cubic_ang	387.47
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.3723114056420234
OPENEYE_Name	~{N}-(4-hydroxyphenyl)-2-(2-phenylphenoxy)acetamide
SMILES	c1ccc(cc1)c2ccccc2OCC(=O)Nc3ccc(cc3)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccccc1c1ccccc1
InChI	1/C20H17NO3/c22-17-12-10-16(11-13-17)21-20(23)14-24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13,22H,14H2,(H,21,23)/f/h21H
InChI_3D	1S/C20H17NO3/c22-17-12-10-16(11-13-17)21-20(23)14-24-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13,22H,14H2,(H,21,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,20,14,16,17,15,18,19,21,23,22,24/E:(2,3)(6,7)(10,11)(12,13)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8s14;s9d10;s12d13;d11s15;;s19;s16s19;d19;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,4.5105,0;-.0089,5.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,3.5104,0;4.3243,6.5206,0;5.1962,5.0206,0;.8631,4.5155,0;5.1933,7.0258,0;6.0653,5.5258,0;0,2.0104,0;0,3.0104,0;4.3301,5.5206,0;6.0682,6.531,0;.872,3.5104,0;3.4685,4.0181,0;2.604,3.5155,0;3.4656,5.0181,0;4.336,3.5206,0;6.9328,7.0335,0;1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,4.7592,0;-.0111,5.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,3.2598,0;3.8902,6.7687,0;5.197,4.5206,0;1.2946,4.7681,0;5.1904,7.5258,0;6.4983,5.2758,0;2.8553,3.0832,0;2.3527,3.9478,0;3.0318,5.2668,0;6.9313,7.5335,0;
Duplicates	CHEMBL5187519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187519.sdf