CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110421_s0 (11269)

Formula C₂₀H₂₀N₂O₆

MW 384.39

InChIKey UHHZKWNCNDFRNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.7055

PSA 108.16

MR 104.302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.611

PM7_Total_Energy_ev -4869.83001

PM7_Electronic_Energy_ev -39416.85601

PM7_Dipole_Debye 2.00064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 381.98

PM7_COSMO_Volue_cubic_ang 440.97

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.1658263489454943

OPENEYE_Name methyl (3~{S})-3-(4-amino-1,3-dioxo-isoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate

SMILES c1cc2c(c(c1)N)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)OC

Canonical_SMILES COC(=O)C[C@H](N1C(=O)c2c(C1=O)c(N)ccc2)c1ccc(c(c1)OC)OC

InChI 1/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3

InChI_3D 1S/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,4,3,5,6,19,9,7,10,20,11,12,15,8,13,14,22,21,25,23,24,26,27,28/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d7;s3d6;d4s8;s5;s6d11;s7;s8;;;;;s15;s9s19;s13s14s20;s10;d13;d14;d15;s11s16;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;/rC:;.868,.5079,0;5.7871,-1.3688,0;0,-1.0058,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;.868,-1.5037,0;7.291,-.5032,0;6.7947,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;8.7872,-1.3758,0;6.7972,2.1029,0;5.152,-4.0035,0;4.2859,-1.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;8.2909,-.5076,0;7.296,1.2362,0;5.152,-3.0035,0;-.4337,.2487,0;.868,1.0079,0;5.5365,-1.8014,0;-.4327,-1.2564,0;7.0359,-1.8068,0;5.5389,.799,0;8.3531,-1.6239,0;9.2213,-1.1277,0;9.0353,-1.8099,0;6.3638,1.8535,0;7.2305,2.3523,0;6.5478,2.5363,0;5.652,-4.0035,0;4.652,-4.0035,0;5.1521,-4.5035,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2858,-.0035,0;1.3003,-2.7539,0;.4343,-2.7535,0;

Duplicates CHEMBL110421_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110421_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110421_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110421_s0.sdf

Formula	C₂₀H₂₀N₂O₆
MW	384.39
InChIKey	UHHZKWNCNDFRNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.7055
PSA	108.16
MR	104.302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.611
PM7_Total_Energy_ev	-4869.83001
PM7_Electronic_Energy_ev	-39416.85601
PM7_Dipole_Debye	2.00064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	381.98
PM7_COSMO_Volue_cubic_ang	440.97
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.1658263489454943
OPENEYE_Name	methyl (3~{S})-3-(4-amino-1,3-dioxo-isoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
SMILES	c1cc2c(c(c1)N)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)OC
Canonical_SMILES	COC(=O)C[C@H](N1C(=O)c2c(C1=O)c(N)ccc2)c1ccc(c(c1)OC)OC
InChI	1/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3
InChI_3D	1S/C20H20N2O6/c1-26-15-8-7-11(9-16(15)27-2)14(10-17(23)28-3)22-19(24)12-5-4-6-13(21)18(12)20(22)25/h4-9,14H,10,21H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,4,3,5,6,19,9,7,10,20,11,12,15,8,13,14,22,21,25,23,24,26,27,28/rA:48cCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s2;d7;s3d6;d4s8;s5;s6d11;s7;s8;;;;;s15;s9s19;s13s14s20;s10;d13;d14;d15;s11s16;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s22;/rC:;.868,.5079,0;5.7871,-1.3688,0;0,-1.0058,0;6.7871,-1.3731,0;5.7896,.3663,0;1.736,0,0;1.736,-1.0071,0;5.2858,-.5035,0;.868,-1.5037,0;7.291,-.5032,0;6.7947,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;8.7872,-1.3758,0;6.7972,2.1029,0;5.152,-4.0035,0;4.2859,-1.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;8.2909,-.5076,0;7.296,1.2362,0;5.152,-3.0035,0;-.4337,.2487,0;.868,1.0079,0;5.5365,-1.8014,0;-.4327,-1.2564,0;7.0359,-1.8068,0;5.5389,.799,0;8.3531,-1.6239,0;9.2213,-1.1277,0;9.0353,-1.8099,0;6.3638,1.8535,0;7.2305,2.3523,0;6.5478,2.5363,0;5.652,-4.0035,0;4.652,-4.0035,0;5.1521,-4.5035,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2858,-.0035,0;1.3003,-2.7539,0;.4343,-2.7535,0;
Duplicates	CHEMBL110421_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110421_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110421_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110421_s0.sdf