CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196518 (2539318)

Formula C₁₆H₁₀O₅

MW 282.25

InChIKey APTZCLKUOGVKAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.9542

PSA 80.67

MR 73.0515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.79237

PM7_Total_Energy_ev -3576.1575

PM7_Electronic_Energy_ev -22653.69283

PM7_Dipole_Debye 1.08924

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 282.82

PM7_COSMO_Volue_cubic_ang 306.2

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.956

PM7_Electronigativity_ev 5.956

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 4.444241543472814

OPENEYE_Name methyl 7-hydroxy-9,10-dioxo-anthracene-2-carboxylate

SMILES c1cc(cc2c1C(=O)c3ccc(cc3C2=O)O)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1)O

InChI 1/C16H10O5/c1-21-16(20)8-2-4-10-12(6-8)15(19)13-7-9(17)3-5-11(13)14(10)18/h2-7,17H,1H3

InChI_3D 1S/C16H10O5/c1-21-16(20)8-2-4-10-12(6-8)15(19)13-7-9(17)3-5-11(13)14(10)18/h2-7,17H,1H3

AuxInfo 1/0/N:16,3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,20,17,18,19,21/rA:31nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s8;s9s10;s11;;d13;d14;d15;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;/rC:.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8675,1.5031,0;-2.5995,1.4981,0;2.6029,-1.4989,0;2.5985,2.5123,0;-.8704,2.5031,0;6.0817,1.5078,0;-1.732,1.0006,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-3.0332,1.7468,0;6.0821,2.0078,0;

Duplicates CHEMBL5196518

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196518.sdf

Formula	C₁₆H₁₀O₅
MW	282.25
InChIKey	APTZCLKUOGVKAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.9542
PSA	80.67
MR	73.0515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.79237
PM7_Total_Energy_ev	-3576.1575
PM7_Electronic_Energy_ev	-22653.69283
PM7_Dipole_Debye	1.08924
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	282.82
PM7_COSMO_Volue_cubic_ang	306.2
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.956
PM7_Electronigativity_ev	5.956
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	4.444241543472814
OPENEYE_Name	methyl 7-hydroxy-9,10-dioxo-anthracene-2-carboxylate
SMILES	c1cc(cc2c1C(=O)c3ccc(cc3C2=O)O)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1)O
InChI	1/C16H10O5/c1-21-16(20)8-2-4-10-12(6-8)15(19)13-7-9(17)3-5-11(13)14(10)18/h2-7,17H,1H3
InChI_3D	1S/C16H10O5/c1-21-16(20)8-2-4-10-12(6-8)15(19)13-7-9(17)3-5-11(13)14(10)18/h2-7,17H,1H3
AuxInfo	1/0/N:16,3,4,1,2,5,6,11,12,7,8,9,10,13,14,15,20,17,18,19,21/rA:31nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s8;s9s10;s11;;d13;d14;d15;s12;s15s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s20;/rC:.8679,-.4978,0;4.3422,-.5013,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;0,1.0056,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8675,1.5031,0;-2.5995,1.4981,0;2.6029,-1.4989,0;2.5985,2.5123,0;-.8704,2.5031,0;6.0817,1.5078,0;-1.732,1.0006,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-3.0332,1.7468,0;6.0821,2.0078,0;
Duplicates	CHEMBL5196518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196518.sdf