CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187588 (2529509)

Formula C₁₇H₁₇NO₃

MW 283.33

InChIKey SIAKIIKYOSERFU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

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 2.68

logP 3.152

PSA 55.4

MR 81.9282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.69421

PM7_Total_Energy_ev -3389.56399

PM7_Electronic_Energy_ev -22922.04491

PM7_Dipole_Debye 7.25162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 321.04

PM7_COSMO_Volue_cubic_ang 346.24

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.792257927117842

OPENEYE_Name ~{N}-(3-acetylphenyl)-2-(4-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC)C(=O)C

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)C(=O)C

InChI 1/C17H17NO3/c1-12(19)14-4-3-5-15(11-14)18-17(20)10-13-6-8-16(21-2)9-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H17NO3/c1-12(19)14-4-3-5-15(11-14)18-17(20)10-13-6-8-16(21-2)9-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:15,16,1,2,5,3,4,6,7,17,8,13,10,9,11,12,14,18,19,20,21/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;;s13;;s10s14;s11s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;.8675,1.5027,0;.8675,.4975,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;1.7328,-.0038,0;-.866,3.5104,0;1.7313,-1.0038,0;0,9.0208,0;-.866,4.5104,0;0,3.0104,0;2.5995,.495,0;-1.7321,3.0104,0;-.866,8.5208,0;-1.3001,.2469,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;

Duplicates CHEMBL5187588

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187588.sdf

Formula	C₁₇H₁₇NO₃
MW	283.33
InChIKey	SIAKIIKYOSERFU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
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	2.68
logP	3.152
PSA	55.4
MR	81.9282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.69421
PM7_Total_Energy_ev	-3389.56399
PM7_Electronic_Energy_ev	-22922.04491
PM7_Dipole_Debye	7.25162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	321.04
PM7_COSMO_Volue_cubic_ang	346.24
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.792257927117842
OPENEYE_Name	~{N}-(3-acetylphenyl)-2-(4-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC)C(=O)C
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)C(=O)C
InChI	1/C17H17NO3/c1-12(19)14-4-3-5-15(11-14)18-17(20)10-13-6-8-16(21-2)9-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H17NO3/c1-12(19)14-4-3-5-15(11-14)18-17(20)10-13-6-8-16(21-2)9-7-13/h3-9,11H,10H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:15,16,1,2,5,3,4,6,7,17,8,13,10,9,11,12,14,18,19,20,21/E:(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s2d8;s3d4;d5s8;s6d7;s9;;s13;;s10s14;s11s14;d13;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;.0015,6.0079,0;-1.7335,6.0079,0;-.8675,1.5027,0;.0015,7.0131,0;-1.7335,7.0131,0;.8675,1.5027,0;.8675,.4975,0;-.866,5.5104,0;0,2.0104,0;-.866,7.5208,0;1.7328,-.0038,0;-.866,3.5104,0;1.7313,-1.0038,0;0,9.0208,0;-.866,4.5104,0;0,3.0104,0;2.5995,.495,0;-1.7321,3.0104,0;-.866,8.5208,0;-1.3001,.2469,0;0,-.5,0;.4341,5.7573,0;-2.1662,5.7573,0;-1.3012,1.7514,0;.4352,7.2618,0;-2.1673,7.2618,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;.25,8.5878,0;-.25,9.4538,0;.433,9.2708,0;-.366,4.5104,0;-1.366,4.5104,0;.433,3.2604,0;
Duplicates	CHEMBL5187588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187588.sdf