CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185654 (2527451)

Formula C₁₇H₁₉NO₃

MW 285.34

InChIKey KMHWVBUGDQXIRI-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

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 2.76

logP 3.6061

PSA 58.56

MR 83.3707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.47747

PM7_Total_Energy_ev -3416.29642

PM7_Electronic_Energy_ev -23650.82175

PM7_Dipole_Debye 5.58452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 324.27

PM7_COSMO_Volue_cubic_ang 356.22

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.461

PM7_Electronigativity_ev 4.461

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.3406870148200425

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

SMILES c1ccc(c(c1)C(C)C)OCC(=O)Nc2ccc(cc2)O

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1ccccc1C(C)C

InChI 1/C17H19NO3/c1-12(2)15-5-3-4-6-16(15)21-11-17(20)18-13-7-9-14(19)10-8-13/h3-10,12,19H,11H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H19NO3/c1-12(2)15-5-3-4-6-16(15)21-11-17(20)18-13-7-9-14(19)10-8-13/h3-10,12,19H,11H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:14,15,1,2,3,6,4,5,7,8,16,17,10,11,9,12,13,18,20,19,21/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;s13;s9s14s15;s10s13;d13;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.616,4.6934,0;-1.116,3.8274,0;1.9837,1.5664,0;-2.5981,3.7604,0;-6.5042,6.0156,0;

Duplicates CHEMBL5185654

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185654.sdf

Formula	C₁₇H₁₉NO₃
MW	285.34
InChIKey	KMHWVBUGDQXIRI-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
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	2.76
logP	3.6061
PSA	58.56
MR	83.3707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.47747
PM7_Total_Energy_ev	-3416.29642
PM7_Electronic_Energy_ev	-23650.82175
PM7_Dipole_Debye	5.58452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	324.27
PM7_COSMO_Volue_cubic_ang	356.22
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.461
PM7_Electronigativity_ev	4.461
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.3406870148200425
OPENEYE_Name	~{N}-(4-hydroxyphenyl)-2-(2-isopropylphenoxy)acetamide
SMILES	c1ccc(c(c1)C(C)C)OCC(=O)Nc2ccc(cc2)O
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1ccccc1C(C)C
InChI	1/C17H19NO3/c1-12(2)15-5-3-4-6-16(15)21-11-17(20)18-13-7-9-14(19)10-8-13/h3-10,12,19H,11H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H19NO3/c1-12(2)15-5-3-4-6-16(15)21-11-17(20)18-13-7-9-14(19)10-8-13/h3-10,12,19H,11H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:14,15,1,2,3,6,4,5,7,8,16,17,10,11,9,12,13,18,20,19,21/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;s13;s9s14s15;s10s13;d13;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-.616,4.6934,0;-1.116,3.8274,0;1.9837,1.5664,0;-2.5981,3.7604,0;-6.5042,6.0156,0;
Duplicates	CHEMBL5185654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185654.sdf