CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111754 (12830)

Formula C₂₉H₁₈N₂O₆

MW 490.47

InChIKey DKPIMNKKMCCPNW-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

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 0

XLogP3 0

XLogP 4.9

logP 5.7342

PSA 109.94

MR 138.849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.59111

PM7_Total_Energy_ev -5946.75465

PM7_Electronic_Energy_ev -49841.91496

PM7_Dipole_Debye 1.31425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 476.76

PM7_COSMO_Volue_cubic_ang 539

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -5.4835

PM7_Electronigativity_ev 5.4835

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 4.2332496480360415

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

SMILES c1ccc(cc1)c2ccc3c(c2)nc(o3)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)c1ccccc1

InChI 1/C29H18N2O6/c1-36-25-12-9-18(26-30-22-14-17(8-11-24(22)37-26)16-5-3-2-4-6-16)15-23(25)31-27(32)20-10-7-19(29(34)35)13-21(20)28(31)33/h2-15H,1H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H18N2O6/c1-36-25-12-9-18(26-30-22-14-17(8-11-24(22)37-26)16-5-3-2-4-6-16)15-23(25)31-27(32)20-10-7-19(29(34)35)13-21(20)28(31)33/h2-15H,1H3,(H,34,35)

AuxInfo 1/1/N:29,1,2,3,4,5,9,6,7,8,10,11,14,12,13,15,16,17,20,18,19,21,22,23,24,25,26,27,28,30,31,32,33,34,36,37,35/E:(3,4)(5,6)(34,35)/F:29,1,2,3,4,5,9,6,7,8,10,11,14,12,13,15,16,17,20,18,19,21,22,23,24,25,26,27,28,30,31,32,33,36,34,37,35/E:(3,4)(5,6)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;d7;;;;d4s5;s6d12s15;s7d13;s8;s14d18;s9d14;s12;s13;s10d21;s11d22;s17;s18;s19;s20;;s21d25;s22s26s27;d26;d27;d28;s23s25;s28;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s36;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;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;9.1063,-2.8324,0;-.8653,-.5013,0;;5.0358,.5024,0;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;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;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-.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;9.5402,-2.5839,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;11.2709,-4.0864,0;

Duplicates CHEMBL111754

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111754.sdf

Formula	C₂₉H₁₈N₂O₆
MW	490.47
InChIKey	DKPIMNKKMCCPNW-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
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	0
XLogP3	0
XLogP	4.9
logP	5.7342
PSA	109.94
MR	138.849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.59111
PM7_Total_Energy_ev	-5946.75465
PM7_Electronic_Energy_ev	-49841.91496
PM7_Dipole_Debye	1.31425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	476.76
PM7_COSMO_Volue_cubic_ang	539
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-5.4835
PM7_Electronigativity_ev	5.4835
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	4.2332496480360415
OPENEYE_Name	2-[2-methoxy-5-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1ccc(cc1)c2ccc3c(c2)nc(o3)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)c1ccccc1
InChI	1/C29H18N2O6/c1-36-25-12-9-18(26-30-22-14-17(8-11-24(22)37-26)16-5-3-2-4-6-16)15-23(25)31-27(32)20-10-7-19(29(34)35)13-21(20)28(31)33/h2-15H,1H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H18N2O6/c1-36-25-12-9-18(26-30-22-14-17(8-11-24(22)37-26)16-5-3-2-4-6-16)15-23(25)31-27(32)20-10-7-19(29(34)35)13-21(20)28(31)33/h2-15H,1H3,(H,34,35)
AuxInfo	1/1/N:29,1,2,3,4,5,9,6,7,8,10,11,14,12,13,15,16,17,20,18,19,21,22,23,24,25,26,27,28,30,31,32,33,34,36,37,35/E:(3,4)(5,6)(34,35)/F:29,1,2,3,4,5,9,6,7,8,10,11,14,12,13,15,16,17,20,18,19,21,22,23,24,25,26,27,28,30,31,32,33,36,34,37,35/E:(3,4)(5,6)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d6;d7;;;;d4s5;s6d12s15;s7d13;s8;s14d18;s9d14;s12;s13;s10d21;s11d22;s17;s18;s19;s20;;s21d25;s22s26s27;d26;d27;d28;s23s25;s28;s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s36;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;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;9.1063,-2.8324,0;-.8653,-.5013,0;;5.0358,.5024,0;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;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;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-.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;9.5402,-2.5839,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;11.2709,-4.0864,0;
Duplicates	CHEMBL111754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111754.sdf