CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109557 (10275)

Formula C₃₁H₂₁N₃O₇

MW 547.52

InChIKey PRHNBXYBLBZASR-HZWNYAAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.26

logP 5.7656

PSA 139.04

MR 153.162

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.76648

PM7_Total_Energy_ev -6715.04316

PM7_Electronic_Energy_ev -58428.70194

PM7_Dipole_Debye 2.78247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 532.29

PM7_COSMO_Volue_cubic_ang 598.87

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 4.166573083463228

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

SMILES c1cc(cc(c1)NC(=O)C)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)c1cccc(c1)NC(=O)C

InChI 1/C31H21N3O7/c1-16(35)32-21-5-3-4-17(12-21)18-7-10-26-24(14-18)33-28(41-26)19-8-11-27(40-2)25(15-19)34-29(36)22-9-6-20(31(38)39)13-23(22)30(34)37/h3-15H,1-2H3,(H,32,35)(H,38,39)/f/h32,38H

InChI_3D 1S/C31H21N3O7/c1-16(35)32-21-5-3-4-17(12-21)18-7-10-26-24(14-18)33-28(41-26)19-8-11-27(40-2)25(15-19)34-29(36)22-9-6-20(31(38)39)13-23(22)30(34)37/h3-15H,1-2H3,(H,32,35)(H,38,39)

AuxInfo 1/1/N:30,31,1,2,7,6,3,4,5,8,9,12,13,10,11,29,16,14,15,19,22,17,18,20,21,23,24,25,26,27,28,34,32,33,38,35,36,37,40,41,39/E:(38,39)/F:30,31,1,2,7,6,3,4,5,8,9,12,13,10,11,29,16,14,15,19,22,17,18,20,21,23,24,25,26,27,28,34,32,33,38,35,36,40,37,41,39/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;d3;d4;;;;;s3d10;s4d11;s2d12s14;s5;s13d17;s6d13;s10;s11;d7s12;s8d20;s9d21;s15;s17;s18;s19;;s29;;s20d25;s21s26s27;s22s29;d26;d27;d28;d29;s23s25;s28;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s30;s31;s31;s31;s34;s40;/rC:-2.6003,-.5012,0;-1.7328,-.0037,0;0,1.0058,0;5.5332,1.3699,0;7.3613,-3.8331,0;8.2337,-4.3334,0;-2.6003,-1.5064,0;.868,1.5138,0;6.5384,1.37,0;.868,-.4978,0;5.5334,-.3651,0;-.8653,-1.5065,0;9.1063,-2.8324,0;;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;-1.7328,-2.0141,0;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;-2.5988,-3.5141,0;-2.5988,-4.5141,0;8.5461,1.3686,0;2.6938,-.3125,0;7.036,-1.2325,0;-1.7328,-3.0141,0;5.6451,-2.3562,0;8.7087,-.5996,0;9.9699,-5.3344,0;-3.4649,-3.0141,0;2.6938,1.3169,0;10.8382,-3.8358,0;8.0462,.5026,0;-3.0329,-.2506,0;-1.7328,.4963,0;-.4337,1.2545,0;5.2826,1.8026,0;6.9275,-4.0818,0;8.2336,-4.8334,0;-3.0341,-1.7552,0;.868,2.0138,0;6.7871,1.8038,0;.8677,-.9978,0;5.2827,-.7977,0;-.4316,-1.7552,0;9.5402,-2.5839,0;-3.0988,-4.5141,0;-2.0988,-4.5141,0;-2.5989,-5.0141,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;-1.2998,-3.2641,0;11.2709,-4.0864,0;

Duplicates CHEMBL109557

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109557.sdf

Formula	C₃₁H₂₁N₃O₇
MW	547.52
InChIKey	PRHNBXYBLBZASR-HZWNYAAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.26
logP	5.7656
PSA	139.04
MR	153.162
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.76648
PM7_Total_Energy_ev	-6715.04316
PM7_Electronic_Energy_ev	-58428.70194
PM7_Dipole_Debye	2.78247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	532.29
PM7_COSMO_Volue_cubic_ang	598.87
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	4.166573083463228
OPENEYE_Name	2-[5-[5-(3-acetamidophenyl)-1,3-benzoxazol-2-yl]-2-methoxy-phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc(cc(c1)NC(=O)C)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)c1cccc(c1)NC(=O)C
InChI	1/C31H21N3O7/c1-16(35)32-21-5-3-4-17(12-21)18-7-10-26-24(14-18)33-28(41-26)19-8-11-27(40-2)25(15-19)34-29(36)22-9-6-20(31(38)39)13-23(22)30(34)37/h3-15H,1-2H3,(H,32,35)(H,38,39)/f/h32,38H
InChI_3D	1S/C31H21N3O7/c1-16(35)32-21-5-3-4-17(12-21)18-7-10-26-24(14-18)33-28(41-26)19-8-11-27(40-2)25(15-19)34-29(36)22-9-6-20(31(38)39)13-23(22)30(34)37/h3-15H,1-2H3,(H,32,35)(H,38,39)
AuxInfo	1/1/N:30,31,1,2,7,6,3,4,5,8,9,12,13,10,11,29,16,14,15,19,22,17,18,20,21,23,24,25,26,27,28,34,32,33,38,35,36,37,40,41,39/E:(38,39)/F:30,31,1,2,7,6,3,4,5,8,9,12,13,10,11,29,16,14,15,19,22,17,18,20,21,23,24,25,26,27,28,34,32,33,38,35,36,40,37,41,39/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d5;s1;d3;d4;;;;;s3d10;s4d11;s2d12s14;s5;s13d17;s6d13;s10;s11;d7s12;s8d20;s9d21;s15;s17;s18;s19;;s29;;s20d25;s21s26s27;s22s29;d26;d27;d28;d29;s23s25;s28;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s30;s31;s31;s31;s34;s40;/rC:-2.6003,-.5012,0;-1.7328,-.0037,0;0,1.0058,0;5.5332,1.3699,0;7.3613,-3.8331,0;8.2337,-4.3334,0;-2.6003,-1.5064,0;.868,1.5138,0;6.5384,1.37,0;.868,-.4978,0;5.5334,-.3651,0;-.8653,-1.5065,0;9.1063,-2.8324,0;;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;-1.7328,-2.0141,0;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;-2.5988,-3.5141,0;-2.5988,-4.5141,0;8.5461,1.3686,0;2.6938,-.3125,0;7.036,-1.2325,0;-1.7328,-3.0141,0;5.6451,-2.3562,0;8.7087,-.5996,0;9.9699,-5.3344,0;-3.4649,-3.0141,0;2.6938,1.3169,0;10.8382,-3.8358,0;8.0462,.5026,0;-3.0329,-.2506,0;-1.7328,.4963,0;-.4337,1.2545,0;5.2826,1.8026,0;6.9275,-4.0818,0;8.2336,-4.8334,0;-3.0341,-1.7552,0;.868,2.0138,0;6.7871,1.8038,0;.8677,-.9978,0;5.2827,-.7977,0;-.4316,-1.7552,0;9.5402,-2.5839,0;-3.0988,-4.5141,0;-2.0988,-4.5141,0;-2.5989,-5.0141,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;-1.2998,-3.2641,0;11.2709,-4.0864,0;
Duplicates	CHEMBL109557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109557.sdf