CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109419 (10121)

Formula C₂₉H₁₆F₂N₂O₆

MW 526.45

InChIKey RITWDJLFSHWLCS-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 6

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 2

XLogP3 0

XLogP 5.17

logP 6.0124

PSA 109.94

MR 138.765

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.46595

PM7_Total_Energy_ev -6851.13869

PM7_Electronic_Energy_ev -54865.26369

PM7_Dipole_Debye 3.54803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.992

PM7_COSMO_Area_square_ang 491.65

PM7_COSMO_Volue_cubic_ang 558.25

PM7_Electron_Affinity_ev 1.992

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -5.604

PM7_Electronigativity_ev 5.604

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 4.347289036544851

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

SMILES c1cc2c(cc1c3cc(cc(c3)F)F)nc(o2)c4ccc(c(c4)N5C(=O)c6ccc(cc6C5=O)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)c1oc2c(n1)cc(cc2)c1cc(F)cc(c1)F

InChI 1/C29H16F2N2O6/c1-38-25-7-4-15(12-23(25)33-27(34)20-5-2-16(29(36)37)10-21(20)28(33)35)26-32-22-11-14(3-6-24(22)39-26)17-8-18(30)13-19(31)9-17/h2-13H,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C29H16F2N2O6/c1-38-25-7-4-15(12-23(25)33-27(34)20-5-2-16(29(36)37)10-21(20)28(33)35)26-32-22-11-14(3-6-24(22)39-26)17-8-18(30)13-19(31)9-17/h2-13H,1H3,(H,36,37)

AuxInfo 1/1/N:29,4,1,2,3,5,6,9,10,11,7,8,12,13,14,18,15,23,24,16,17,19,20,21,22,25,26,27,28,38,39,30,31,32,33,34,36,37,35/E:(8,9)(18,19)(30,31)(36,37)/F:29,4,1,2,3,5,6,9,10,11,7,8,12,13,14,18,15,23,24,16,17,19,20,21,22,25,26,27,28,38,39,30,31,32,33,36,34,37,35/E:(8,9)(18,19)(30,31)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;;;;s1d7;s2d8;d9s10s13;s3;s11d16;s4d11;s7;s8;s5d19;s6d20;s9d12;d10s12;s14;s16;s17;s18;;s19d25;s20s26s27;d26;d27;d28;s21s25;s28;s22s29;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s36;/rC:0,1.0058,0;5.5332,1.3699,0;7.3613,-3.8331,0;8.2337,-4.3334,0;.868,1.5138,0;6.5384,1.37,0;.868,-.4978,0;5.5334,-.3651,0;-1.7328,-.0037,0;-.8653,-1.5065,0;9.1063,-2.8324,0;-2.6003,-1.5064,0;;5.0358,.5024,0;-.8653,-.5013,0;7.3701,-2.8274,0;8.2438,-2.3265,0;9.1062,-3.8331,0;1.736,-.0012,0;6.5386,-.365,0;1.736,1.0058,0;7.0462,.5025,0;-2.6003,-.5012,0;-1.7328,-2.0141,0;3.2858,.5023,0;6.6239,-2.1513,0;8.0374,-1.3407,0;9.9714,-4.3344,0;8.5461,1.3686,0;2.6938,-.3125,0;7.036,-1.2325,0;5.6451,-2.3562,0;8.7087,-.5996,0;9.9699,-5.3344,0;2.6938,1.3169,0;10.8382,-3.8358,0;8.0462,.5026,0;-3.4656,0,0;-1.7328,-3.0141,0;-.4337,1.2545,0;5.2826,1.8026,0;6.9275,-4.0818,0;8.2336,-4.8334,0;.868,2.0138,0;6.7871,1.8038,0;.8677,-.9978,0;5.2827,-.7977,0;-1.7328,.4963,0;-.4316,-1.7552,0;9.5402,-2.5839,0;-3.0341,-1.7552,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;11.2709,-4.0864,0;

Duplicates CHEMBL109419

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109419.sdf

Formula	C₂₉H₁₆F₂N₂O₆
MW	526.45
InChIKey	RITWDJLFSHWLCS-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	6
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	2
XLogP3	0
XLogP	5.17
logP	6.0124
PSA	109.94
MR	138.765
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.46595
PM7_Total_Energy_ev	-6851.13869
PM7_Electronic_Energy_ev	-54865.26369
PM7_Dipole_Debye	3.54803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.992
PM7_COSMO_Area_square_ang	491.65
PM7_COSMO_Volue_cubic_ang	558.25
PM7_Electron_Affinity_ev	1.992
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-5.604
PM7_Electronigativity_ev	5.604
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	4.347289036544851
OPENEYE_Name	2-[5-[5-(3,5-difluorophenyl)-1,3-benzoxazol-2-yl]-2-methoxy-phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc2c(cc1c3cc(cc(c3)F)F)nc(o2)c4ccc(c(c4)N5C(=O)c6ccc(cc6C5=O)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)c1oc2c(n1)cc(cc2)c1cc(F)cc(c1)F
InChI	1/C29H16F2N2O6/c1-38-25-7-4-15(12-23(25)33-27(34)20-5-2-16(29(36)37)10-21(20)28(33)35)26-32-22-11-14(3-6-24(22)39-26)17-8-18(30)13-19(31)9-17/h2-13H,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C29H16F2N2O6/c1-38-25-7-4-15(12-23(25)33-27(34)20-5-2-16(29(36)37)10-21(20)28(33)35)26-32-22-11-14(3-6-24(22)39-26)17-8-18(30)13-19(31)9-17/h2-13H,1H3,(H,36,37)
AuxInfo	1/1/N:29,4,1,2,3,5,6,9,10,11,7,8,12,13,14,18,15,23,24,16,17,19,20,21,22,25,26,27,28,38,39,30,31,32,33,34,36,37,35/E:(8,9)(18,19)(30,31)(36,37)/F:29,4,1,2,3,5,6,9,10,11,7,8,12,13,14,18,15,23,24,16,17,19,20,21,22,25,26,27,28,38,39,30,31,32,33,36,34,37,35/E:(8,9)(18,19)(30,31)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;;;;s1d7;s2d8;d9s10s13;s3;s11d16;s4d11;s7;s8;s5d19;s6d20;s9d12;d10s12;s14;s16;s17;s18;;s19d25;s20s26s27;d26;d27;d28;s21s25;s28;s22s29;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s36;/rC:0,1.0058,0;5.5332,1.3699,0;7.3613,-3.8331,0;8.2337,-4.3334,0;.868,1.5138,0;6.5384,1.37,0;.868,-.4978,0;5.5334,-.3651,0;-1.7328,-.0037,0;-.8653,-1.5065,0;9.1063,-2.8324,0;-2.6003,-1.5064,0;;5.0358,.5024,0;-.8653,-.5013,0;7.3701,-2.8274,0;8.2438,-2.3265,0;9.1062,-3.8331,0;1.736,-.0012,0;6.5386,-.365,0;1.736,1.0058,0;7.0462,.5025,0;-2.6003,-.5012,0;-1.7328,-2.0141,0;3.2858,.5023,0;6.6239,-2.1513,0;8.0374,-1.3407,0;9.9714,-4.3344,0;8.5461,1.3686,0;2.6938,-.3125,0;7.036,-1.2325,0;5.6451,-2.3562,0;8.7087,-.5996,0;9.9699,-5.3344,0;2.6938,1.3169,0;10.8382,-3.8358,0;8.0462,.5026,0;-3.4656,0,0;-1.7328,-3.0141,0;-.4337,1.2545,0;5.2826,1.8026,0;6.9275,-4.0818,0;8.2336,-4.8334,0;.868,2.0138,0;6.7871,1.8038,0;.8677,-.9978,0;5.2827,-.7977,0;-1.7328,.4963,0;-.4316,-1.7552,0;9.5402,-2.5839,0;-3.0341,-1.7552,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;11.2709,-4.0864,0;
Duplicates	CHEMBL109419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109419.sdf