CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111503_s0 (12536)

Formula C₂₁H₂₂N₂O₅

MW 382.42

InChIKey VIFLRPYPHOYEOY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.8961

PSA 84.94

MR 106.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.26561

PM7_Total_Energy_ev -4724.39322

PM7_Electronic_Energy_ev -39086.01259

PM7_Dipole_Debye 2.71535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 389.57

PM7_COSMO_Volue_cubic_ang 455.59

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 3.250097089727637

OPENEYE_Name (3~{S})-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindolin-2-yl)-~{N}-ethyl-propanamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)NCC

Canonical_SMILES CCNC(=O)C[C@H](N1C(=O)c2c(C1=O)cccc2)c1ccc(c(c1)OC)OC

InChI 1/C21H22N2O5/c1-4-22-19(24)12-16(13-9-10-17(27-2)18(11-13)28-3)23-20(25)14-7-5-6-8-15(14)21(23)26/h5-11,16H,4,12H2,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H22N2O5/c1-4-22-19(24)12-16(13-9-10-17(27-2)18(11-13)28-3)23-20(25)14-7-5-6-8-15(14)21(23)26/h5-11,16H,4,12H2,1-3H3,(H,22,24)/t16-/m0/s1

AuxInfo 1/1/N:16,17,18,20,1,2,3,4,5,6,7,19,10,8,9,21,11,12,15,13,14,23,22,26,24,25,27,28/E:(5,6)(7,8)(14,15)(20,21)(25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;;s15;s16;s10s19;s13s14s21;s15s20;d13;d14;d15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7871,-1.3688,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.291,-.5032,0;6.7947,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;5.1521,-5.0035,0;8.7872,-1.3758,0;8.2959,1.2348,0;4.2859,-1.5035,0;5.152,-4.0035,0;4.2858,-.5035,0;3.2858,-.5036,0;5.152,-3.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;8.2909,-.5076,0;7.296,1.2362,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5365,-1.8014,0;7.0359,-1.8068,0;5.5389,.799,0;5.6521,-5.0035,0;4.6521,-5.0035,0;5.1521,-5.5035,0;8.3531,-1.6239,0;9.2213,-1.1277,0;9.0353,-1.8099,0;8.2953,.7348,0;8.2966,1.7348,0;8.7959,1.2341,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.652,-4.0035,0;5.652,-4.0035,0;4.2858,-.0035,0;5.585,-2.7535,0;

Duplicates CHEMBL111503_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111503_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111503_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111503_s0.sdf

Formula	C₂₁H₂₂N₂O₅
MW	382.42
InChIKey	VIFLRPYPHOYEOY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.8961
PSA	84.94
MR	106.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.26561
PM7_Total_Energy_ev	-4724.39322
PM7_Electronic_Energy_ev	-39086.01259
PM7_Dipole_Debye	2.71535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	389.57
PM7_COSMO_Volue_cubic_ang	455.59
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	3.250097089727637
OPENEYE_Name	(3~{S})-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindolin-2-yl)-~{N}-ethyl-propanamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)NCC
Canonical_SMILES	CCNC(=O)C[C@H](N1C(=O)c2c(C1=O)cccc2)c1ccc(c(c1)OC)OC
InChI	1/C21H22N2O5/c1-4-22-19(24)12-16(13-9-10-17(27-2)18(11-13)28-3)23-20(25)14-7-5-6-8-15(14)21(23)26/h5-11,16H,4,12H2,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H22N2O5/c1-4-22-19(24)12-16(13-9-10-17(27-2)18(11-13)28-3)23-20(25)14-7-5-6-8-15(14)21(23)26/h5-11,16H,4,12H2,1-3H3,(H,22,24)/t16-/m0/s1
AuxInfo	1/1/N:16,17,18,20,1,2,3,4,5,6,7,19,10,8,9,21,11,12,15,13,14,23,22,26,24,25,27,28/E:(5,6)(7,8)(14,15)(20,21)(25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;;s15;s16;s10s19;s13s14s21;s15s20;d13;d14;d15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;5.7871,-1.3688,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;7.291,-.5032,0;6.7947,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;5.1521,-5.0035,0;8.7872,-1.3758,0;8.2959,1.2348,0;4.2859,-1.5035,0;5.152,-4.0035,0;4.2858,-.5035,0;3.2858,-.5036,0;5.152,-3.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;8.2909,-.5076,0;7.296,1.2362,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.5365,-1.8014,0;7.0359,-1.8068,0;5.5389,.799,0;5.6521,-5.0035,0;4.6521,-5.0035,0;5.1521,-5.5035,0;8.3531,-1.6239,0;9.2213,-1.1277,0;9.0353,-1.8099,0;8.2953,.7348,0;8.2966,1.7348,0;8.7959,1.2341,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.652,-4.0035,0;5.652,-4.0035,0;4.2858,-.0035,0;5.585,-2.7535,0;
Duplicates	CHEMBL111503_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111503_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111503_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111503_s0.sdf