CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111637_s0 (12693)

Formula C₁₈H₁₆N₂O₄

MW 324.34

InChIKey UMSVYDKBGARKHA-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.5461

PSA 89.7

MR 90.2214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.1556

PM7_Total_Energy_ev -3979.96869

PM7_Electronic_Energy_ev -30030.97337

PM7_Dipole_Debye 3.89051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 326.44

PM7_COSMO_Volue_cubic_ang 376.52

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 3.4377973494595984

OPENEYE_Name (3~{S})-3-(1,3-dioxoisoindolin-2-yl)-3-(3-methoxyphenyl)propanamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(c3cccc(c3)OC)CC(=O)N

Canonical_SMILES COc1cccc(c1)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N

InChI 1/C18H16N2O4/c1-24-12-6-4-5-11(9-12)15(10-16(19)21)20-17(22)13-7-2-3-8-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/f/h19H2

InChI_3D 1S/C18H16N2O4/c1-24-12-6-4-5-11(9-12)15(10-16(19)21)20-17(22)13-7-2-3-8-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/t15-/m0/s1

AuxInfo 1/1/N:16,1,2,3,6,7,4,5,8,17,11,12,9,10,18,15,13,14,20,19,23,21,22,24/E:(2,3)(7,8)(13,14)(17,18)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;s10;;;s15;s11s17;s13s14s18;s15;d13;d14;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s20;s20;/rC:;0,-1.0058,0;7.5371,-1.373,0;.868,.5079,0;.868,-1.5037,0;6.5371,-1.3687,0;8.041,-.5032,0;6.5396,.3664,0;1.736,0,0;1.736,-1.0071,0;6.0358,-.5034,0;7.5447,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;7.5472,2.103,0;4.2859,-1.5035,0;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;8.046,1.2362,0;-.4337,.2487,0;-.4327,-1.2564,0;7.7859,-1.8068,0;.868,1.0079,0;.8677,-2.0037,0;6.2865,-1.8014,0;8.541,-.5054,0;6.2889,.799,0;7.1138,1.8536,0;7.9805,2.3524,0;7.2978,2.5363,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2858,-.0035,0;5.585,-2.7535,0;5.152,-3.5035,0;

Duplicates CHEMBL111637_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111637_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111637_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111637_s0.sdf

Formula	C₁₈H₁₆N₂O₄
MW	324.34
InChIKey	UMSVYDKBGARKHA-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.5461
PSA	89.7
MR	90.2214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.1556
PM7_Total_Energy_ev	-3979.96869
PM7_Electronic_Energy_ev	-30030.97337
PM7_Dipole_Debye	3.89051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	326.44
PM7_COSMO_Volue_cubic_ang	376.52
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	3.4377973494595984
OPENEYE_Name	(3~{S})-3-(1,3-dioxoisoindolin-2-yl)-3-(3-methoxyphenyl)propanamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3cccc(c3)OC)CC(=O)N
Canonical_SMILES	COc1cccc(c1)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N
InChI	1/C18H16N2O4/c1-24-12-6-4-5-11(9-12)15(10-16(19)21)20-17(22)13-7-2-3-8-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C18H16N2O4/c1-24-12-6-4-5-11(9-12)15(10-16(19)21)20-17(22)13-7-2-3-8-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/t15-/m0/s1
AuxInfo	1/1/N:16,1,2,3,6,7,4,5,8,17,11,12,9,10,18,15,13,14,20,19,23,21,22,24/E:(2,3)(7,8)(13,14)(17,18)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s9;s10;;;s15;s11s17;s13s14s18;s15;d13;d14;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s20;s20;/rC:;0,-1.0058,0;7.5371,-1.373,0;.868,.5079,0;.868,-1.5037,0;6.5371,-1.3687,0;8.041,-.5032,0;6.5396,.3664,0;1.736,0,0;1.736,-1.0071,0;6.0358,-.5034,0;7.5447,.3709,0;2.6938,.311,0;2.6938,-1.3184,0;4.2859,-2.5035,0;7.5472,2.103,0;4.2859,-1.5035,0;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;8.046,1.2362,0;-.4337,.2487,0;-.4327,-1.2564,0;7.7859,-1.8068,0;.868,1.0079,0;.8677,-2.0037,0;6.2865,-1.8014,0;8.541,-.5054,0;6.2889,.799,0;7.1138,1.8536,0;7.9805,2.3524,0;7.2978,2.5363,0;3.7859,-1.5036,0;4.7859,-1.5035,0;4.2858,-.0035,0;5.585,-2.7535,0;5.152,-3.5035,0;
Duplicates	CHEMBL111637_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111637_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111637_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111637_s0.sdf