CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112365 (13548)

Formula C₃₀H₂₀O₆

MW 476.48

InChIKey YELBRMUWGHTMAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 5.5172

PSA 86.74

MR 132.482

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.04016

PM7_Total_Energy_ev -5725.44319

PM7_Electronic_Energy_ev -50225.46121

PM7_Dipole_Debye 0.5426

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -1.655

PM7_COSMO_Area_square_ang 467.45

PM7_COSMO_Volue_cubic_ang 539.8

PM7_Electron_Affinity_ev 1.655

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.661

PM7_Electronigativity_ev 5.661

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.999865327009486

OPENEYE_Name [5-(3-methylbenzoyl)oxy-9,10-dioxo-1-anthryl] 3-methylbenzoate

SMILES c1cc2c(c(c1)OC(=O)c3cccc(c3)C)C(=O)c4cccc(c4C2=O)OC(=O)c5cccc(c5)C

Canonical_SMILES Cc1cccc(c1)C(=O)Oc1cccc2c1C(=O)c1cccc(c1C2=O)OC(=O)c1cccc(c1)C

InChI 1/C30H20O6/c1-17-7-3-9-19(15-17)29(33)35-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)36-30(34)20-10-4-8-18(2)16-20/h3-16H,1-2H3

InChI_3D 1S/C30H20O6/c1-17-7-3-9-19(15-17)29(33)35-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)36-30(34)20-10-4-8-18(2)16-20/h3-16H,1-2H3

AuxInfo 1/0/N:29,30,3,4,1,2,9,10,7,8,5,6,11,12,13,14,21,22,19,20,15,16,23,24,17,18,26,25,27,28,32,31,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s3;s4;s1;s2;;;s5;s6;d15;d16;s7d13;s8d14;d9s13;d10s14;d11s17;d12s18;s15s18;s16s17;s19;s20;s21;s22;d25;d26;d27;d28;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;/rC:0,1.0056,0;5.2158,.0003,0;-.8693,-5.2485,0;6.0703,5.5192,0;.8679,1.5134,0;4.3422,-.5013,0;-.8647,-4.2485,0;6.0677,4.5192,0;.0003,-5.7527,0;5.1996,6.0215,0;;5.2154,1.0084,0;.8705,-4.2517,0;4.3325,4.5188,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.0008,-3.7475,0;5.2032,4.0164,0;.8746,-5.2568,0;4.3263,5.5239,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0014,-1.9975,0;5.2049,3.0164,0;1.7397,-5.7583,0;3.4602,6.0236,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8645,-1.4972,0;6.0718,2.5179,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;-1.3032,-5.4971,0;6.5036,5.7687,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.2972,-3.9977,0;6.5007,4.2693,0;-.0021,-6.2527,0;5.2009,6.5215,0;-.4327,-.2506,0;5.6486,1.2581,0;1.3032,-4.0012,0;3.9003,4.2674,0;1.489,-6.1909,0;1.9905,-5.3258,0;2.1723,-6.0091,0;3.71,6.4567,0;3.2103,5.5906,0;3.0271,6.2735,0;

Duplicates CHEMBL112365

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112365.sdf

Formula	C₃₀H₂₀O₆
MW	476.48
InChIKey	YELBRMUWGHTMAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	5.5172
PSA	86.74
MR	132.482
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.04016
PM7_Total_Energy_ev	-5725.44319
PM7_Electronic_Energy_ev	-50225.46121
PM7_Dipole_Debye	0.5426
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-1.655
PM7_COSMO_Area_square_ang	467.45
PM7_COSMO_Volue_cubic_ang	539.8
PM7_Electron_Affinity_ev	1.655
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.661
PM7_Electronigativity_ev	5.661
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.999865327009486
OPENEYE_Name	[5-(3-methylbenzoyl)oxy-9,10-dioxo-1-anthryl] 3-methylbenzoate
SMILES	c1cc2c(c(c1)OC(=O)c3cccc(c3)C)C(=O)c4cccc(c4C2=O)OC(=O)c5cccc(c5)C
Canonical_SMILES	Cc1cccc(c1)C(=O)Oc1cccc2c1C(=O)c1cccc(c1C2=O)OC(=O)c1cccc(c1)C
InChI	1/C30H20O6/c1-17-7-3-9-19(15-17)29(33)35-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)36-30(34)20-10-4-8-18(2)16-20/h3-16H,1-2H3
InChI_3D	1S/C30H20O6/c1-17-7-3-9-19(15-17)29(33)35-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)36-30(34)20-10-4-8-18(2)16-20/h3-16H,1-2H3
AuxInfo	1/0/N:29,30,3,4,1,2,9,10,7,8,5,6,11,12,13,14,21,22,19,20,15,16,23,24,17,18,26,25,27,28,32,31,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s3;s4;s1;s2;;;s5;s6;d15;d16;s7d13;s8d14;d9s13;d10s14;d11s17;d12s18;s15s18;s16s17;s19;s20;s21;s22;d25;d26;d27;d28;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;/rC:0,1.0056,0;5.2158,.0003,0;-.8693,-5.2485,0;6.0703,5.5192,0;.8679,1.5134,0;4.3422,-.5013,0;-.8647,-4.2485,0;6.0677,4.5192,0;.0003,-5.7527,0;5.1996,6.0215,0;;5.2154,1.0084,0;.8705,-4.2517,0;4.3325,4.5188,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;.0008,-3.7475,0;5.2032,4.0164,0;.8746,-5.2568,0;4.3263,5.5239,0;.8679,-.4978,0;4.3415,1.5149,0;2.6012,1.5123,0;2.6038,-.4989,0;.0014,-1.9975,0;5.2049,3.0164,0;1.7397,-5.7583,0;3.4602,6.0236,0;2.5985,2.5123,0;2.6028,-1.4989,0;-.8645,-1.4972,0;6.0718,2.5179,0;.8676,-1.4978,0;4.3398,2.5149,0;-.4337,1.2543,0;5.6486,-.2501,0;-1.3032,-5.4971,0;6.5036,5.7687,0;.8679,2.0134,0;4.3417,-1.0013,0;-1.2972,-3.9977,0;6.5007,4.2693,0;-.0021,-6.2527,0;5.2009,6.5215,0;-.4327,-.2506,0;5.6486,1.2581,0;1.3032,-4.0012,0;3.9003,4.2674,0;1.489,-6.1909,0;1.9905,-5.3258,0;2.1723,-6.0091,0;3.71,6.4567,0;3.2103,5.5906,0;3.0271,6.2735,0;
Duplicates	CHEMBL112365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112365.sdf