CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109316_s0 (9996)

Formula C₁₉H₁₇NO₆

MW 355.35

InChIKey WXRGZYUMDIVFNG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.4537

PSA 93.14

MR 95.5778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.97855

PM7_Total_Energy_ev -4520.18841

PM7_Electronic_Energy_ev -34635.78814

PM7_Dipole_Debye 1.55734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 350.53

PM7_COSMO_Volue_cubic_ang 407.32

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 3.39469924630065

OPENEYE_Name (3~{S})-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindolin-2-yl)propanoic acid

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

Canonical_SMILES COc1cc(ccc1OC)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)O

InChI 1/C19H17NO6/c1-25-15-8-7-11(9-16(15)26-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19(20)24/h3-9,14H,10H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H17NO6/c1-25-15-8-7-11(9-16(15)26-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19(20)24/h3-9,14H,10H2,1-2H3,(H,21,22)/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,18,10,8,9,19,11,12,15,13,14,20,23,24,21,22,25,26/E:(3,4)(5,6)(12,13)(18,19)(21,22)(23,24)/F:16,17,1,2,3,4,5,6,7,18,10,8,9,19,11,12,15,13,14,20,24,23,21,22,25,26/E:(3,4)(5,6)(12,13)(18,19)(23,24)/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;s15;s10s18;s13s14s19;d13;d14;d15;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;/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;8.7872,-1.3758,0;8.2959,1.2348,0;4.2859,-1.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;5.152,-3.0035,0;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;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;4.2858,-.0035,0;5.152,-3.5035,0;

Duplicates CHEMBL109316_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109316_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109316_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109316_s0.sdf

Formula	C₁₉H₁₇NO₆
MW	355.35
InChIKey	WXRGZYUMDIVFNG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.4537
PSA	93.14
MR	95.5778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.97855
PM7_Total_Energy_ev	-4520.18841
PM7_Electronic_Energy_ev	-34635.78814
PM7_Dipole_Debye	1.55734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	350.53
PM7_COSMO_Volue_cubic_ang	407.32
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	3.39469924630065
OPENEYE_Name	(3~{S})-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindolin-2-yl)propanoic acid
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(c(c3)OC)OC)CC(=O)O
Canonical_SMILES	COc1cc(ccc1OC)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)O
InChI	1/C19H17NO6/c1-25-15-8-7-11(9-16(15)26-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19(20)24/h3-9,14H,10H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H17NO6/c1-25-15-8-7-11(9-16(15)26-2)14(10-17(21)22)20-18(23)12-5-3-4-6-13(12)19(20)24/h3-9,14H,10H2,1-2H3,(H,21,22)/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,18,10,8,9,19,11,12,15,13,14,20,23,24,21,22,25,26/E:(3,4)(5,6)(12,13)(18,19)(21,22)(23,24)/F:16,17,1,2,3,4,5,6,7,18,10,8,9,19,11,12,15,13,14,20,24,23,21,22,25,26/E:(3,4)(5,6)(12,13)(18,19)(23,24)/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5d7;s6;s7d11;s8;s9;;;;s15;s10s18;s13s14s19;d13;d14;d15;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;/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;8.7872,-1.3758,0;8.2959,1.2348,0;4.2859,-1.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;3.4199,-3.0036,0;5.152,-3.0035,0;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;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;4.2858,-.0035,0;5.152,-3.5035,0;
Duplicates	CHEMBL109316_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109316_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109316_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109316_s0.sdf