CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109719 (10458)

Formula C₂₃H₁₃ClN₂O₆

MW 448.82

InChIKey ODLYTXCQOSYCRT-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.7206

PSA 109.94

MR 118.423

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.68272

PM7_Total_Energy_ev -5409.49407

PM7_Electronic_Energy_ev -42045.99394

PM7_Dipole_Debye 3.56403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -1.993

PM7_COSMO_Area_square_ang 417.4

PM7_COSMO_Volue_cubic_ang 468.14

PM7_Electron_Affinity_ev 1.993

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -5.622

PM7_Electronigativity_ev 5.622

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 4.354764949021769

OPENEYE_Name 2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxy-phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1cc(c(cc1c2nc3cc(ccc3o2)Cl)N4C(=O)c5ccc(cc5C4=O)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)c1oc2c(n1)cc(cc2)Cl

InChI 1/C23H13ClN2O6/c1-31-19-6-3-11(20-25-16-10-13(24)4-7-18(16)32-20)9-17(19)26-21(27)14-5-2-12(23(29)30)8-15(14)22(26)28/h2-10H,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H13ClN2O6/c1-31-19-6-3-11(20-25-16-10-13(24)4-7-18(16)32-20)9-17(19)26-21(27)14-5-2-12(23(29)30)8-15(14)22(26)28/h2-10H,1H3,(H,29,30)

AuxInfo 1/1/N:23,3,1,6,2,5,4,8,7,9,10,13,18,11,12,14,15,16,17,19,20,21,22,32,24,25,26,27,28,30,31,29/E:(29,30)/F:23,3,1,6,2,5,4,8,7,9,10,13,18,11,12,14,15,16,17,19,20,21,22,32,24,25,26,27,30,28,31,29/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHH/rB:;d2;;d1;d4;;;;s1d7;s2;s8d11;s3d8;s9;s7;s4d14;s5d15;s6d9;s10;s11;s12;s13;;s14d19;s15s20s21;d20;d21;d22;s16s19;s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s30;/rC:6.2909,-.4945,0;.868,.5079,0;;8.3634,2.8304,0;5.791,-1.3665,0;8.3545,3.8361,0;4.7858,.3685,0;.868,-1.5037,0;6.6183,3.8311,0;5.7858,.3686,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.6174,2.831,0;4.2858,-.5035,0;7.4909,2.3301,0;4.7859,-1.3755,0;7.482,4.3364,0;6.2832,1.2361,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.7911,-3.1075,0;5.8709,2.155,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;7.2843,1.3445,0;-.8639,-2.507,0;4.2885,-2.243,0;7.4776,5.3364,0;6.7909,-.4923,0;.868,1.0079,0;-.4337,.2487,0;8.7971,2.5817,0;6.0435,-1.798,0;8.786,4.0886,0;4.5351,.8011,0;.8677,-2.0037,0;6.1847,4.08,0;5.2233,-2.8562,0;4.3588,-3.3588,0;5.0424,-3.5398,0;-1.2966,-2.7576,0;

Duplicates CHEMBL109719

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109719.sdf

Formula	C₂₃H₁₃ClN₂O₆
MW	448.82
InChIKey	ODLYTXCQOSYCRT-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.7206
PSA	109.94
MR	118.423
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.68272
PM7_Total_Energy_ev	-5409.49407
PM7_Electronic_Energy_ev	-42045.99394
PM7_Dipole_Debye	3.56403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-1.993
PM7_COSMO_Area_square_ang	417.4
PM7_COSMO_Volue_cubic_ang	468.14
PM7_Electron_Affinity_ev	1.993
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-5.622
PM7_Electronigativity_ev	5.622
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	4.354764949021769
OPENEYE_Name	2-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methoxy-phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc(c(cc1c2nc3cc(ccc3o2)Cl)N4C(=O)c5ccc(cc5C4=O)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)c1oc2c(n1)cc(cc2)Cl
InChI	1/C23H13ClN2O6/c1-31-19-6-3-11(20-25-16-10-13(24)4-7-18(16)32-20)9-17(19)26-21(27)14-5-2-12(23(29)30)8-15(14)22(26)28/h2-10H,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H13ClN2O6/c1-31-19-6-3-11(20-25-16-10-13(24)4-7-18(16)32-20)9-17(19)26-21(27)14-5-2-12(23(29)30)8-15(14)22(26)28/h2-10H,1H3,(H,29,30)
AuxInfo	1/1/N:23,3,1,6,2,5,4,8,7,9,10,13,18,11,12,14,15,16,17,19,20,21,22,32,24,25,26,27,28,30,31,29/E:(29,30)/F:23,3,1,6,2,5,4,8,7,9,10,13,18,11,12,14,15,16,17,19,20,21,22,32,24,25,26,27,30,28,31,29/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHH/rB:;d2;;d1;d4;;;;s1d7;s2;s8d11;s3d8;s9;s7;s4d14;s5d15;s6d9;s10;s11;s12;s13;;s14d19;s15s20s21;d20;d21;d22;s16s19;s22;s17s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s23;s30;/rC:6.2909,-.4945,0;.868,.5079,0;;8.3634,2.8304,0;5.791,-1.3665,0;8.3545,3.8361,0;4.7858,.3685,0;.868,-1.5037,0;6.6183,3.8311,0;5.7858,.3686,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.6174,2.831,0;4.2858,-.5035,0;7.4909,2.3301,0;4.7859,-1.3755,0;7.482,4.3364,0;6.2832,1.2361,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;4.7911,-3.1075,0;5.8709,2.155,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;7.2843,1.3445,0;-.8639,-2.507,0;4.2885,-2.243,0;7.4776,5.3364,0;6.7909,-.4923,0;.868,1.0079,0;-.4337,.2487,0;8.7971,2.5817,0;6.0435,-1.798,0;8.786,4.0886,0;4.5351,.8011,0;.8677,-2.0037,0;6.1847,4.08,0;5.2233,-2.8562,0;4.3588,-3.3588,0;5.0424,-3.5398,0;-1.2966,-2.7576,0;
Duplicates	CHEMBL109719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109719.sdf