CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109013 (9659)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey HBAYLNVMQQHPOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.6099

PSA 63.6

MR 57.124

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.14402

PM7_Total_Energy_ev -2789.27534

PM7_Electronic_Energy_ev -16215.39771

PM7_Dipole_Debye 3.5011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -1.947

PM7_COSMO_Area_square_ang 229.96

PM7_COSMO_Volue_cubic_ang 241.42

PM7_Electron_Affinity_ev 1.947

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.814

PM7_Electronigativity_ev 5.814

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 4.370648564778898

OPENEYE_Name 5-hydroxy-2-methoxy-7-methyl-naphthalene-1,4-dione

SMILES c1c2c(c(cc1C)O)C(=O)C=C(C2=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)cc(cc2O)C

InChI 1/C12H10O4/c1-6-3-7-11(8(13)4-6)9(14)5-10(16-2)12(7)15/h3-5,13H,1-2H3

InChI_3D 1S/C12H10O4/c1-6-3-7-11(8(13)4-6)9(14)5-10(16-2)12(7)15/h3-5,13H,1-2H3

AuxInfo 1/0/N:11,12,1,2,7,5,3,6,9,10,4,8,15,14,13,16/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3;s4s7;d7s8;s5;;d8;d9;s6;s10s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s15;/rC:.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5032,0;5.2056,1.0084,0;2.5985,2.5124,0;2.6037,-1.4989,0;.8676,-1.4978,0;4.3394,1.5081,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;1.3005,-1.7479,0;

Duplicates CHEMBL109013

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109013.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	HBAYLNVMQQHPOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.6099
PSA	63.6
MR	57.124
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.14402
PM7_Total_Energy_ev	-2789.27534
PM7_Electronic_Energy_ev	-16215.39771
PM7_Dipole_Debye	3.5011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-1.947
PM7_COSMO_Area_square_ang	229.96
PM7_COSMO_Volue_cubic_ang	241.42
PM7_Electron_Affinity_ev	1.947
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.814
PM7_Electronigativity_ev	5.814
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	4.370648564778898
OPENEYE_Name	5-hydroxy-2-methoxy-7-methyl-naphthalene-1,4-dione
SMILES	c1c2c(c(cc1C)O)C(=O)C=C(C2=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)cc(cc2O)C
InChI	1/C12H10O4/c1-6-3-7-11(8(13)4-6)9(14)5-10(16-2)12(7)15/h3-5,13H,1-2H3
InChI_3D	1S/C12H10O4/c1-6-3-7-11(8(13)4-6)9(14)5-10(16-2)12(7)15/h3-5,13H,1-2H3
AuxInfo	1/0/N:11,12,1,2,7,5,3,6,9,10,4,8,15,14,13,16/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;;s3;s4s7;d7s8;s5;;d8;d9;s6;s10s12;s1;s2;s7;s11;s11;s11;s12;s12;s12;s15;/rC:.8679,1.5135,0;;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5032,0;5.2056,1.0084,0;2.5985,2.5124,0;2.6037,-1.4989,0;.8676,-1.4978,0;4.3394,1.5081,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;1.3005,-1.7479,0;
Duplicates	CHEMBL109013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109013.sdf