CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112171 (13319)

Formula C₂₁H₂₄N₂O₃

MW 352.43

InChIKey HUFKWFCLSRJLAT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 3.9705

PSA 67.76

MR 103.272

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.62736

PM7_Total_Energy_ev -4160.14598

PM7_Electronic_Energy_ev -34503.91387

PM7_Dipole_Debye 1.96198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 356.69

PM7_COSMO_Volue_cubic_ang 457.63

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.795528971468827

OPENEYE_Name ~{N}-methyl-2-oxo-7-[(~{Z})-(4-phenylphenyl)methyleneamino]oxy-heptanamide

SMILES c1ccc(cc1)c2ccc(cc2)C=NOCCCCCC(=O)C(=O)NC

Canonical_SMILES CNC(=O)C(=O)CCCCCO/N=Cc1ccc(cc1)c1ccccc1

InChI 1/C21H24N2O3/c1-22-21(25)20(24)10-6-3-7-15-26-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H24N2O3/c1-22-21(25)20(24)10-6-3-7-15-26-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,22,25)/b23-16-

AuxInfo 1/1/N:16,1,19,2,3,18,20,4,5,17,8,9,6,7,21,13,12,10,11,14,15,23,22,24,25,26/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;s14;;s14;s17;s18;s19;s20;w13;s15s16;d14;d15;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;6.0622,10.5208,0;6.0622,11.5208,0;6.9282,13.0208,0;5.1962,10.0208,0;4.3301,9.5208,0;3.4641,9.0208,0;2.5981,8.5208,0;1.732,8.0208,0;.866,6.5208,0;6.9282,12.0208,0;6.9282,10.0208,0;5.1962,12.0208,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-.433,6.2708,0;7.4282,13.0208,0;6.4282,13.0208,0;6.9282,13.5208,0;4.9462,10.4538,0;5.4462,9.5878,0;4.0801,9.9538,0;4.5801,9.0878,0;3.2141,9.4538,0;3.7141,8.5878,0;2.3481,8.9538,0;2.8481,8.0878,0;1.482,8.4538,0;1.982,7.5878,0;7.3612,11.7708,0;

Duplicates CHEMBL112171

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112171.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112171.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112171.sdf

Formula	C₂₁H₂₄N₂O₃
MW	352.43
InChIKey	HUFKWFCLSRJLAT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	3.9705
PSA	67.76
MR	103.272
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.62736
PM7_Total_Energy_ev	-4160.14598
PM7_Electronic_Energy_ev	-34503.91387
PM7_Dipole_Debye	1.96198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	356.69
PM7_COSMO_Volue_cubic_ang	457.63
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.795528971468827
OPENEYE_Name	~{N}-methyl-2-oxo-7-[(~{Z})-(4-phenylphenyl)methyleneamino]oxy-heptanamide
SMILES	c1ccc(cc1)c2ccc(cc2)C=NOCCCCCC(=O)C(=O)NC
Canonical_SMILES	CNC(=O)C(=O)CCCCCO/N=Cc1ccc(cc1)c1ccccc1
InChI	1/C21H24N2O3/c1-22-21(25)20(24)10-6-3-7-15-26-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H24N2O3/c1-22-21(25)20(24)10-6-3-7-15-26-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H,22,25)/b23-16-
AuxInfo	1/1/N:16,1,19,2,3,18,20,4,5,17,8,9,6,7,21,13,12,10,11,14,15,23,22,24,25,26/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;s14;;s14;s17;s18;s19;s20;w13;s15s16;d14;d15;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;6.0622,10.5208,0;6.0622,11.5208,0;6.9282,13.0208,0;5.1962,10.0208,0;4.3301,9.5208,0;3.4641,9.0208,0;2.5981,8.5208,0;1.732,8.0208,0;.866,6.5208,0;6.9282,12.0208,0;6.9282,10.0208,0;5.1962,12.0208,0;.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-.433,6.2708,0;7.4282,13.0208,0;6.4282,13.0208,0;6.9282,13.5208,0;4.9462,10.4538,0;5.4462,9.5878,0;4.0801,9.9538,0;4.5801,9.0878,0;3.2141,9.4538,0;3.7141,8.5878,0;2.3481,8.9538,0;2.8481,8.0878,0;1.482,8.4538,0;1.982,7.5878,0;7.3612,11.7708,0;
Duplicates	CHEMBL112171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112171.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112171.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112171.sdf