CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109657 (10389)

Formula C₃₁H₂₃N₃O₅

MW 517.54

InChIKey PURUNRMSWAQLDE-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 6.6205

PSA 112.74

MR 151.277

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.635

PM7_Total_Energy_ev -6151.54993

PM7_Electronic_Energy_ev -54676.27979

PM7_Dipole_Debye 1.6498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -1.92

PM7_COSMO_Area_square_ang 512.45

PM7_COSMO_Volue_cubic_ang 575.89

PM7_Electron_Affinity_ev 1.92

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 6.236

PM7_Global_Hardness_ev 3.118

PM7_Global_Softness_ev 0.3207184092366902

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.7795

PM7_Electrophilicity_ev 4.070148171905068

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

SMILES c1ccc(cc1)c2ccc3c(c2)nc(o3)c4cc(ccc4NCCC)N5C(=O)c6ccc(cc6C5=O)C(=O)O

Canonical_SMILES CCCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccccc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O

InChI 1/C31H23N3O5/c1-2-14-32-25-12-10-21(34-29(35)22-11-8-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(9-13-27(26)39-28)18-6-4-3-5-7-18/h3-13,15-17,32H,2,14H2,1H3,(H,37,38)/f/h37H

InChI_3D 1S/C31H23N3O5/c1-2-14-32-25-12-10-21(34-29(35)22-11-8-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(9-13-27(26)39-28)18-6-4-3-5-7-18/h3-13,15-17,32H,2,14H2,1H3,(H,37,38)

AuxInfo 1/1/N:29,30,1,2,3,4,5,8,6,9,7,10,11,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,37,39,38/E:(4,5)(6,7)(37,38)/F:29,30,1,2,3,4,5,8,6,9,7,10,11,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,39,37,38/E:(4,5)(6,7)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;;d9;d6;;;;d4s5;s6d12s15;s13;s7;s14d18;s8d14;s12;s9d13;s10d17;s11d21;s17;s18;s19;s20;;s29;s30;s21d25;s22s26s27;s23s31;d26;d27;d28;s24s25;s28;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;5.7963,-3.8306,0;5.2937,-2.9661,0;4.7911,-2.1016,0;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;-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;6.2285,-3.5793,0;5.364,-4.082,0;6.0476,-4.2629,0;4.8614,-3.2174,0;5.7259,-2.7148,0;4.3588,-2.3529,0;5.2233,-1.8503,0;3.7885,-1.2386,0;6.6073,7.3385,0;

Duplicates CHEMBL109657

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109657.sdf

Formula	C₃₁H₂₃N₃O₅
MW	517.54
InChIKey	PURUNRMSWAQLDE-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	6.6205
PSA	112.74
MR	151.277
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.635
PM7_Total_Energy_ev	-6151.54993
PM7_Electronic_Energy_ev	-54676.27979
PM7_Dipole_Debye	1.6498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-1.92
PM7_COSMO_Area_square_ang	512.45
PM7_COSMO_Volue_cubic_ang	575.89
PM7_Electron_Affinity_ev	1.92
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	6.236
PM7_Global_Hardness_ev	3.118
PM7_Global_Softness_ev	0.3207184092366902
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.7795
PM7_Electrophilicity_ev	4.070148171905068
OPENEYE_Name	1,3-dioxo-2-[3-(5-phenyl-1,3-benzoxazol-2-yl)-4-(propylamino)phenyl]isoindoline-5-carboxylic acid
SMILES	c1ccc(cc1)c2ccc3c(c2)nc(o3)c4cc(ccc4NCCC)N5C(=O)c6ccc(cc6C5=O)C(=O)O
Canonical_SMILES	CCCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccccc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
InChI	1/C31H23N3O5/c1-2-14-32-25-12-10-21(34-29(35)22-11-8-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(9-13-27(26)39-28)18-6-4-3-5-7-18/h3-13,15-17,32H,2,14H2,1H3,(H,37,38)/f/h37H
InChI_3D	1S/C31H23N3O5/c1-2-14-32-25-12-10-21(34-29(35)22-11-8-20(31(37)38)15-23(22)30(34)36)17-24(25)28-33-26-16-19(9-13-27(26)39-28)18-6-4-3-5-7-18/h3-13,15-17,32H,2,14H2,1H3,(H,37,38)
AuxInfo	1/1/N:29,30,1,2,3,4,5,8,6,9,7,10,11,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,37,39,38/E:(4,5)(6,7)(37,38)/F:29,30,1,2,3,4,5,8,6,9,7,10,11,31,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,34,32,33,35,36,39,37,38/E:(4,5)(6,7)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;;d9;d6;;;;d4s5;s6d12s15;s13;s7;s14d18;s8d14;s12;s9d13;s10d17;s11d21;s17;s18;s19;s20;;s29;s30;s21d25;s22s26s27;s23s31;d26;d27;d28;s24s25;s28;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;5.7963,-3.8306,0;5.2937,-2.9661,0;4.7911,-2.1016,0;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;-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;6.2285,-3.5793,0;5.364,-4.082,0;6.0476,-4.2629,0;4.8614,-3.2174,0;5.7259,-2.7148,0;4.3588,-2.3529,0;5.2233,-1.8503,0;3.7885,-1.2386,0;6.6073,7.3385,0;
Duplicates	CHEMBL109657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109657.sdf