CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109471 (10170)

Formula C₂₃H₁₄N₂O₆

MW 414.37

InChIKey KSUQVCWZKHNZTR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

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 3.04

logP 4.0672

PSA 109.94

MR 113.413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.38818

PM7_Total_Energy_ev -5155.98853

PM7_Electronic_Energy_ev -40072.27735

PM7_Dipole_Debye 1.30742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -1.926

PM7_COSMO_Area_square_ang 398.28

PM7_COSMO_Volue_cubic_ang 445.96

PM7_Electron_Affinity_ev 1.926

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 7.126

PM7_Global_Hardness_ev 3.563

PM7_Global_Softness_ev 0.280662363177098

PM7_Chemical_Potential_ev -5.489

PM7_Electronigativity_ev 5.489

PM7_Back_Donation_Energy_ev -0.89075

PM7_Electrophilicity_ev 4.228055150154364

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

SMILES c1ccc2c(c1)nc(o2)c3ccc(c(c3)N4C(=O)c5ccc(cc5C4=O)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)c1oc2c(n1)cccc2

InChI 1/C23H14N2O6/c1-30-19-9-7-12(20-24-16-4-2-3-5-18(16)31-20)11-17(19)25-21(26)14-8-6-13(23(28)29)10-15(14)22(25)27/h2-11H,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C23H14N2O6/c1-30-19-9-7-12(20-24-16-4-2-3-5-18(16)31-20)11-17(19)25-21(26)14-8-6-13(23(28)29)10-15(14)22(25)27/h2-11H,1H3,(H,28,29)

AuxInfo 1/1/N:23,1,2,6,7,5,3,4,8,10,9,11,14,12,13,15,16,17,18,19,20,21,22,24,25,26,27,28,30,31,29/E:(28,29)/F:23,1,2,6,7,5,3,4,8,10,9,11,14,12,13,15,16,17,18,19,20,21,22,24,25,26,27,30,28,31,29/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;d3;;;s3d9;s4;s10d12;s5d10;d6;s9;d7s15;s8d16;s11;s12;s13;s14;;s15d19;s16s20s21;d20;d21;d22;s17s19;s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s30;/rC:;0,1.0058,0;4.7832,1.3699,0;6.6113,-3.8331,0;7.4837,-4.3335,0;.868,-.4978,0;.868,1.5138,0;5.7884,1.3699,0;4.7833,-.3651,0;8.3563,-2.8325,0;4.2858,.5024,0;6.6201,-2.8275,0;7.4938,-2.3265,0;8.3562,-3.8331,0;1.736,-.0012,0;5.7885,-.3651,0;1.736,1.0058,0;6.2962,.5025,0;3.2858,.5023,0;5.8739,-2.1513,0;7.2874,-1.3408,0;9.2214,-4.3345,0;7.7961,1.3686,0;2.6938,-.3125,0;6.286,-1.2325,0;4.8951,-2.3563,0;7.9587,-.5996,0;9.2199,-5.3345,0;2.6938,1.3169,0;10.0882,-3.8358,0;7.2962,.5025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;6.1775,-4.0818,0;7.4836,-4.8335,0;.8677,-.9978,0;.868,2.0138,0;6.0371,1.8037,0;4.5327,-.7978,0;8.7902,-2.584,0;7.3631,1.6186,0;8.2292,1.1186,0;8.0461,1.8016,0;10.5209,-4.0865,0;

Duplicates CHEMBL109471

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109471.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109471.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109471.sdf

Formula	C₂₃H₁₄N₂O₆
MW	414.37
InChIKey	KSUQVCWZKHNZTR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
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	3.04
logP	4.0672
PSA	109.94
MR	113.413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.38818
PM7_Total_Energy_ev	-5155.98853
PM7_Electronic_Energy_ev	-40072.27735
PM7_Dipole_Debye	1.30742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-1.926
PM7_COSMO_Area_square_ang	398.28
PM7_COSMO_Volue_cubic_ang	445.96
PM7_Electron_Affinity_ev	1.926
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	7.126
PM7_Global_Hardness_ev	3.563
PM7_Global_Softness_ev	0.280662363177098
PM7_Chemical_Potential_ev	-5.489
PM7_Electronigativity_ev	5.489
PM7_Back_Donation_Energy_ev	-0.89075
PM7_Electrophilicity_ev	4.228055150154364
OPENEYE_Name	2-[5-(1,3-benzoxazol-2-yl)-2-methoxy-phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1ccc2c(c1)nc(o2)c3ccc(c(c3)N4C(=O)c5ccc(cc5C4=O)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)c1oc2c(n1)cccc2
InChI	1/C23H14N2O6/c1-30-19-9-7-12(20-24-16-4-2-3-5-18(16)31-20)11-17(19)25-21(26)14-8-6-13(23(28)29)10-15(14)22(25)27/h2-11H,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C23H14N2O6/c1-30-19-9-7-12(20-24-16-4-2-3-5-18(16)31-20)11-17(19)25-21(26)14-8-6-13(23(28)29)10-15(14)22(25)27/h2-11H,1H3,(H,28,29)
AuxInfo	1/1/N:23,1,2,6,7,5,3,4,8,10,9,11,14,12,13,15,16,17,18,19,20,21,22,24,25,26,27,28,30,31,29/E:(28,29)/F:23,1,2,6,7,5,3,4,8,10,9,11,14,12,13,15,16,17,18,19,20,21,22,24,25,26,27,30,28,31,29/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:d1;;;d4;s1;s2;d3;;;s3d9;s4;s10d12;s5d10;d6;s9;d7s15;s8d16;s11;s12;s13;s14;;s15d19;s16s20s21;d20;d21;d22;s17s19;s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s30;/rC:;0,1.0058,0;4.7832,1.3699,0;6.6113,-3.8331,0;7.4837,-4.3335,0;.868,-.4978,0;.868,1.5138,0;5.7884,1.3699,0;4.7833,-.3651,0;8.3563,-2.8325,0;4.2858,.5024,0;6.6201,-2.8275,0;7.4938,-2.3265,0;8.3562,-3.8331,0;1.736,-.0012,0;5.7885,-.3651,0;1.736,1.0058,0;6.2962,.5025,0;3.2858,.5023,0;5.8739,-2.1513,0;7.2874,-1.3408,0;9.2214,-4.3345,0;7.7961,1.3686,0;2.6938,-.3125,0;6.286,-1.2325,0;4.8951,-2.3563,0;7.9587,-.5996,0;9.2199,-5.3345,0;2.6938,1.3169,0;10.0882,-3.8358,0;7.2962,.5025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;6.1775,-4.0818,0;7.4836,-4.8335,0;.8677,-.9978,0;.868,2.0138,0;6.0371,1.8037,0;4.5327,-.7978,0;8.7902,-2.584,0;7.3631,1.6186,0;8.2292,1.1186,0;8.0461,1.8016,0;10.5209,-4.0865,0;
Duplicates	CHEMBL109471
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109471.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109471.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109471.sdf