CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112160 (13307)

Formula C₃₁H₂₃N₃O₆

MW 533.54

InChIKey UFMJSVHWQDAAMB-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 5.8569

PSA 121.97

MR 152.362

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.79982

PM7_Total_Energy_ev -6446.18925

PM7_Electronic_Energy_ev -57436.72527

PM7_Dipole_Debye 2.69192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev -1.909

PM7_COSMO_Area_square_ang 527.96

PM7_COSMO_Volue_cubic_ang 596.8

PM7_Electron_Affinity_ev 1.909

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 6.252

PM7_Global_Hardness_ev 3.126

PM7_Global_Softness_ev 0.3198976327575176

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.7815

PM7_Electrophilicity_ev 4.0548984325015995

OPENEYE_Name 2-[4-(2-methoxyethylamino)-3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1ccc(cc1)c2ccc3c(c2)nc(o3)c4cc(ccc4NCCOC)N5C(=O)c6ccc(cc6C5=O)C(=O)O

Canonical_SMILES COCCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccccc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O

InChI 1/C31H23N3O6/c1-39-14-13-32-25-11-9-21(34-29(35)22-10-7-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(8-12-27(26)40-28)18-5-3-2-4-6-18/h2-12,15-17,32H,13-14H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C31H23N3O6/c1-39-14-13-32-25-11-9-21(34-29(35)22-10-7-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(8-12-27(26)40-28)18-5-3-2-4-6-18/h2-12,15-17,32H,13-14H2,1H3,(H,37,38)

AuxInfo 1/1/N:29,1,2,3,4,5,8,6,9,7,10,11,30,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,37,39,40,38/E:(3,4)(5,6)(37,38)/F:29,1,2,3,4,5,8,6,9,7,10,11,30,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,39,37,40,38/E:(3,4)(5,6)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;;d9;d6;;;;d4s5;s6d12s15;s13;s7;s14d18;s8d14;s12;s9d13;s10d17;s11d21;s17;s18;s19;s20;;;s30;s21d25;s22s26s27;s23s30;d26;d27;d28;s24s25;s28;s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s31;s31;s34;s39;/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;8.3634,3.8363,0;8.3546,4.8419,0;6.2909,.5114,0;5.791,-.3606,0;.868,1.5138,0;.868,-.4978,0;4.7858,1.3744,0;6.6183,4.837,0;-.8653,-.5013,0;;4.2858,.5024,0;7.491,3.336,0;6.6174,3.8369,0;7.482,5.3423,0;1.736,-.0012,0;5.7858,1.3745,0;4.7859,-.3696,0;1.736,1.0058,0;3.2858,.5023,0;7.2843,2.3504,0;5.8709,3.1609,0;7.4777,6.3423,0;6.2989,-4.6952,0;4.7911,-2.1016,0;5.2937,-2.9661,0;2.6938,-.3125,0;6.2832,2.242,0;4.2885,-1.2371,0;7.9556,1.6092,0;4.8921,3.366,0;8.3415,6.846,0;2.6938,1.3169,0;6.6095,6.8385,0;5.7963,-3.8306,0;-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;8.7971,3.5876,0;8.7861,5.0945,0;6.7909,.5137,0;6.0435,-.7921,0;.868,2.0138,0;.8677,-.9978,0;4.5351,1.807,0;6.1847,5.0859,0;6.7311,-4.4439,0;5.8666,-4.9465,0;6.5502,-5.1274,0;4.3588,-2.3529,0;5.2233,-1.8503,0;5.7259,-2.7148,0;4.8614,-3.2174,0;3.7885,-1.2386,0;6.6073,7.3385,0;

Duplicates CHEMBL112160

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112160.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112160.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112160.sdf

Formula	C₃₁H₂₃N₃O₆
MW	533.54
InChIKey	UFMJSVHWQDAAMB-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	5.8569
PSA	121.97
MR	152.362
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.79982
PM7_Total_Energy_ev	-6446.18925
PM7_Electronic_Energy_ev	-57436.72527
PM7_Dipole_Debye	2.69192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	-1.909
PM7_COSMO_Area_square_ang	527.96
PM7_COSMO_Volue_cubic_ang	596.8
PM7_Electron_Affinity_ev	1.909
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	6.252
PM7_Global_Hardness_ev	3.126
PM7_Global_Softness_ev	0.3198976327575176
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.7815
PM7_Electrophilicity_ev	4.0548984325015995
OPENEYE_Name	2-[4-(2-methoxyethylamino)-3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1ccc(cc1)c2ccc3c(c2)nc(o3)c4cc(ccc4NCCOC)N5C(=O)c6ccc(cc6C5=O)C(=O)O
Canonical_SMILES	COCCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccccc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
InChI	1/C31H23N3O6/c1-39-14-13-32-25-11-9-21(34-29(35)22-10-7-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(8-12-27(26)40-28)18-5-3-2-4-6-18/h2-12,15-17,32H,13-14H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C31H23N3O6/c1-39-14-13-32-25-11-9-21(34-29(35)22-10-7-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(8-12-27(26)40-28)18-5-3-2-4-6-18/h2-12,15-17,32H,13-14H2,1H3,(H,37,38)
AuxInfo	1/1/N:29,1,2,3,4,5,8,6,9,7,10,11,30,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,37,39,40,38/E:(3,4)(5,6)(37,38)/F:29,1,2,3,4,5,8,6,9,7,10,11,30,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,39,37,40,38/E:(3,4)(5,6)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;;d9;d6;;;;d4s5;s6d12s15;s13;s7;s14d18;s8d14;s12;s9d13;s10d17;s11d21;s17;s18;s19;s20;;;s30;s21d25;s22s26s27;s23s30;d26;d27;d28;s24s25;s28;s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s31;s31;s34;s39;/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;8.3634,3.8363,0;8.3546,4.8419,0;6.2909,.5114,0;5.791,-.3606,0;.868,1.5138,0;.868,-.4978,0;4.7858,1.3744,0;6.6183,4.837,0;-.8653,-.5013,0;;4.2858,.5024,0;7.491,3.336,0;6.6174,3.8369,0;7.482,5.3423,0;1.736,-.0012,0;5.7858,1.3745,0;4.7859,-.3696,0;1.736,1.0058,0;3.2858,.5023,0;7.2843,2.3504,0;5.8709,3.1609,0;7.4777,6.3423,0;6.2989,-4.6952,0;4.7911,-2.1016,0;5.2937,-2.9661,0;2.6938,-.3125,0;6.2832,2.242,0;4.2885,-1.2371,0;7.9556,1.6092,0;4.8921,3.366,0;8.3415,6.846,0;2.6938,1.3169,0;6.6095,6.8385,0;5.7963,-3.8306,0;-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;8.7971,3.5876,0;8.7861,5.0945,0;6.7909,.5137,0;6.0435,-.7921,0;.868,2.0138,0;.8677,-.9978,0;4.5351,1.807,0;6.1847,5.0859,0;6.7311,-4.4439,0;5.8666,-4.9465,0;6.5502,-5.1274,0;4.3588,-2.3529,0;5.2233,-1.8503,0;5.7259,-2.7148,0;4.8614,-3.2174,0;3.7885,-1.2386,0;6.6073,7.3385,0;
Duplicates	CHEMBL112160
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112160.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112160.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112160.sdf