CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103429 (3538)

Formula C₁₆H₁₀O₃

MW 250.25

InChIKey HCKUADBGJIXWTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.8783

PSA 54.37

MR 71.6643

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.86479

PM7_Total_Energy_ev -2984.54827

PM7_Electronic_Energy_ev -19012.75976

PM7_Dipole_Debye 5.96718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.807

PM7_COSMO_Area_square_ang 261.97

PM7_COSMO_Volue_cubic_ang 285.82

PM7_Electron_Affinity_ev 1.807

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.5335

PM7_Electronigativity_ev 5.5335

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 4.108362035421978

OPENEYE_Name 4-hydroxy-3-phenyl-naphthalene-1,2-dione

SMILES c1ccc(cc1)C2=C(c3ccccc3C(=O)C2=O)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)c1ccccc1

InChI 1/C16H10O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h1-9,17H

InChI_3D 1S/C16H10O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h1-9,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,17,18/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11d13;s12;s13s15;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:6.0817,-1.5033,0;5.217,-2.0057,0;6.0847,-.5033,0;;0,1.0057,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,-.4978,0;.8679,1.5135,0;4.3408,-.4979,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9143,-1.7543,0;5.2158,.4994,0;.8677,-.9978,0;.8679,2.0135,0;2.1706,-1.7488,0;

Duplicates CHEMBL103429

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103429.sdf

Formula	C₁₆H₁₀O₃
MW	250.25
InChIKey	HCKUADBGJIXWTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.8783
PSA	54.37
MR	71.6643
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.86479
PM7_Total_Energy_ev	-2984.54827
PM7_Electronic_Energy_ev	-19012.75976
PM7_Dipole_Debye	5.96718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.807
PM7_COSMO_Area_square_ang	261.97
PM7_COSMO_Volue_cubic_ang	285.82
PM7_Electron_Affinity_ev	1.807
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.5335
PM7_Electronigativity_ev	5.5335
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	4.108362035421978
OPENEYE_Name	4-hydroxy-3-phenyl-naphthalene-1,2-dione
SMILES	c1ccc(cc1)C2=C(c3ccccc3C(=O)C2=O)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)c1ccccc1
InChI	1/C16H10O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h1-9,17H
InChI_3D	1S/C16H10O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h1-9,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,19,17,18/E:(2,3)(6,7)/rA:29nCCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11d13;s12;s13s15;d15;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:6.0817,-1.5033,0;5.217,-2.0057,0;6.0847,-.5033,0;;0,1.0057,0;4.3466,-1.503,0;5.2143,-.0006,0;.8679,-.4978,0;.8679,1.5135,0;4.3408,-.4979,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;6.5147,-1.7534,0;5.2177,-2.5057,0;6.5181,-.254,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9143,-1.7543,0;5.2158,.4994,0;.8677,-.9978,0;.8679,2.0135,0;2.1706,-1.7488,0;
Duplicates	CHEMBL103429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103429.sdf