CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109779 (10535)

Formula C₃₀H₂₀N₂O₇

MW 520.5

InChIKey BNFHAKWJMMOZDR-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.75

logP 5.7428

PSA 119.17

MR 145.341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.61584

PM7_Total_Energy_ev -6391.68255

PM7_Electronic_Energy_ev -54186.84905

PM7_Dipole_Debye 2.21433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -1.922

PM7_COSMO_Area_square_ang 506

PM7_COSMO_Volue_cubic_ang 570.95

PM7_Electron_Affinity_ev 1.922

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 4.183754487550666

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

SMILES c1cc2c(cc1c3ccc(cc3)OC)nc(o2)c4ccc(c(c4)N5C(=O)c6ccc(cc6C5=O)C(=O)O)OC

Canonical_SMILES COc1ccc(cc1)c1ccc2c(c1)nc(o2)c1ccc(c(c1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)OC

InChI 1/C30H20N2O7/c1-37-20-8-3-16(4-9-20)17-6-11-25-23(14-17)31-27(39-25)18-7-12-26(38-2)24(15-18)32-28(33)21-10-5-19(30(35)36)13-22(21)29(32)34/h3-15H,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H20N2O7/c1-37-20-8-3-16(4-9-20)17-6-11-25-23(14-17)31-27(39-25)18-7-12-26(38-2)24(15-18)32-28(33)21-10-5-19(30(35)36)13-22(21)29(32)34/h3-15H,1-2H3,(H,35,36)

AuxInfo 1/1/N:29,30,2,3,6,1,4,8,9,5,7,10,13,11,12,14,15,16,19,23,17,18,20,21,22,24,25,26,27,28,31,32,33,34,35,37,38,39,36/E:(3,4)(8,9)(35,36)/F:29,30,2,3,6,1,4,8,9,5,7,10,13,11,12,14,15,16,19,23,17,18,20,21,22,24,25,26,27,28,31,32,33,34,37,35,38,39,36/E:(3,4)(8,9)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;d1;d2;s3;d4;;;;s2d3;s1d11s14;s4d12;s5;s13d17;s6d13;s11;s12;s7d20;s8d9;s10d21;s16;s17;s18;s19;;;s20d25;s21s26s27;d26;d27;d28;s22s25;s28;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;s30;s30;s30;s37;/rC:0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;5.5332,1.3699,0;7.3613,-3.8331,0;8.2337,-4.3334,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;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;-2.6049,-1.509,0;7.0462,.5025,0;3.2858,.5023,0;6.6239,-2.1513,0;8.0374,-1.3407,0;9.9714,-4.3344,0;-3.4688,-3.0102,0;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;-3.4702,-2.0102,0;8.0462,.5026,0;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;5.2826,1.8026,0;6.9275,-4.0818,0;8.2336,-4.8334,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;6.7871,1.8038,0;.8677,-.9978,0;5.2827,-.7977,0;9.5402,-2.5839,0;-2.9688,-3.0095,0;-3.9688,-3.0109,0;-3.468,-3.5102,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;11.2709,-4.0864,0;

Duplicates CHEMBL109779

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109779.sdf

Formula	C₃₀H₂₀N₂O₇
MW	520.5
InChIKey	BNFHAKWJMMOZDR-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.75
logP	5.7428
PSA	119.17
MR	145.341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.61584
PM7_Total_Energy_ev	-6391.68255
PM7_Electronic_Energy_ev	-54186.84905
PM7_Dipole_Debye	2.21433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-1.922
PM7_COSMO_Area_square_ang	506
PM7_COSMO_Volue_cubic_ang	570.95
PM7_Electron_Affinity_ev	1.922
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	4.183754487550666
OPENEYE_Name	2-[2-methoxy-5-[5-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1cc2c(cc1c3ccc(cc3)OC)nc(o2)c4ccc(c(c4)N5C(=O)c6ccc(cc6C5=O)C(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc2c(c1)nc(o2)c1ccc(c(c1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)OC
InChI	1/C30H20N2O7/c1-37-20-8-3-16(4-9-20)17-6-11-25-23(14-17)31-27(39-25)18-7-12-26(38-2)24(15-18)32-28(33)21-10-5-19(30(35)36)13-22(21)29(32)34/h3-15H,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H20N2O7/c1-37-20-8-3-16(4-9-20)17-6-11-25-23(14-17)31-27(39-25)18-7-12-26(38-2)24(15-18)32-28(33)21-10-5-19(30(35)36)13-22(21)29(32)34/h3-15H,1-2H3,(H,35,36)
AuxInfo	1/1/N:29,30,2,3,6,1,4,8,9,5,7,10,13,11,12,14,15,16,19,23,17,18,20,21,22,24,25,26,27,28,31,32,33,34,35,37,38,39,36/E:(3,4)(8,9)(35,36)/F:29,30,2,3,6,1,4,8,9,5,7,10,13,11,12,14,15,16,19,23,17,18,20,21,22,24,25,26,27,28,31,32,33,34,37,35,38,39,36/E:(3,4)(8,9)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d5;d1;d2;s3;d4;;;;s2d3;s1d11s14;s4d12;s5;s13d17;s6d13;s11;s12;s7d20;s8d9;s10d21;s16;s17;s18;s19;;;s20d25;s21s26s27;d26;d27;d28;s22s25;s28;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s29;s30;s30;s30;s37;/rC:0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;5.5332,1.3699,0;7.3613,-3.8331,0;8.2337,-4.3334,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;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;-2.6049,-1.509,0;7.0462,.5025,0;3.2858,.5023,0;6.6239,-2.1513,0;8.0374,-1.3407,0;9.9714,-4.3344,0;-3.4688,-3.0102,0;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;-3.4702,-2.0102,0;8.0462,.5026,0;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;5.2826,1.8026,0;6.9275,-4.0818,0;8.2336,-4.8334,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;6.7871,1.8038,0;.8677,-.9978,0;5.2827,-.7977,0;9.5402,-2.5839,0;-2.9688,-3.0095,0;-3.9688,-3.0109,0;-3.468,-3.5102,0;8.1131,1.6186,0;8.9792,1.1187,0;8.7961,1.8017,0;11.2709,-4.0864,0;
Duplicates	CHEMBL109779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109779.sdf