CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186303 (2528148)

Formula C₁₆H₁₂O₂

MW 236.27

InChIKey RATJDSXPVPAWJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.0788

PSA 34.14

MR 69.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.32515

PM7_Total_Energy_ev -2717.73237

PM7_Electronic_Energy_ev -17474.86275

PM7_Dipole_Debye 0.75221

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 259.03

PM7_COSMO_Volue_cubic_ang 278.93

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -5.726

PM7_Electronigativity_ev 5.726

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 3.913472905227978

OPENEYE_Name 2,7-dimethylanthracene-9,10-dione

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

Canonical_SMILES O=C1c2cc(C)ccc2C(=O)c2c1cc(C)cc2

InChI 1/C16H12O2/c1-9-3-5-11-13(7-9)16(18)14-8-10(2)4-6-12(14)15(11)17/h3-8H,1-2H3

InChI_3D 1S/C16H12O2/c1-9-3-5-11-13(7-9)16(18)14-8-10(2)4-6-12(14)15(11)17/h3-8H,1-2H3

AuxInfo 1/0/N:15,16,3,4,1,2,5,6,11,12,7,8,9,10,13,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s8;s9s10;s11;s12;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;/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;6.0817,1.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;

Duplicates CHEMBL5186303

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186303.sdf

Formula	C₁₆H₁₂O₂
MW	236.27
InChIKey	RATJDSXPVPAWJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.0788
PSA	34.14
MR	69.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.32515
PM7_Total_Energy_ev	-2717.73237
PM7_Electronic_Energy_ev	-17474.86275
PM7_Dipole_Debye	0.75221
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	259.03
PM7_COSMO_Volue_cubic_ang	278.93
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-5.726
PM7_Electronigativity_ev	5.726
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	3.913472905227978
OPENEYE_Name	2,7-dimethylanthracene-9,10-dione
SMILES	c1cc(cc2c1C(=O)c3ccc(cc3C2=O)C)C
Canonical_SMILES	O=C1c2cc(C)ccc2C(=O)c2c1cc(C)cc2
InChI	1/C16H12O2/c1-9-3-5-11-13(7-9)16(18)14-8-10(2)4-6-12(14)15(11)17/h3-8H,1-2H3
InChI_3D	1S/C16H12O2/c1-9-3-5-11-13(7-9)16(18)14-8-10(2)4-6-12(14)15(11)17/h3-8H,1-2H3
AuxInfo	1/0/N:15,16,3,4,1,2,5,6,11,12,7,8,9,10,13,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s8;s9s10;s11;s12;d13;d14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;/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;6.0817,1.5078,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4327,-.2506,0;5.6486,-.2501,0;.8679,2.0134,0;4.3406,2.0149,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;
Duplicates	CHEMBL5186303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186303.sdf