CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107133 (7584)

Formula C₁₃H₁₀O₅

MW 246.22

InChIKey DZTPJTCCIZKOFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.5675

PSA 91.67

MR 63.5688

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.6428

PM7_Total_Energy_ev -3207.76616

PM7_Electronic_Energy_ev -19508.25226

PM7_Dipole_Debye 4.89126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -2.141

PM7_COSMO_Area_square_ang 246.95

PM7_COSMO_Volue_cubic_ang 269.11

PM7_Electron_Affinity_ev 2.141

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -6.0365

PM7_Electronigativity_ev 6.0365

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 4.677105923501476

OPENEYE_Name 7-acetyl-4,8-dihydroxy-6-methyl-naphthalene-1,2-dione

SMILES c1c2c(c(c(c1C)C(=O)C)O)C(=O)C(=O)C=C2O

Canonical_SMILES O=C1C=C(O)c2c(C1=O)c(O)c(c(c2)C)C(=O)C

InChI 1/C13H10O5/c1-5-3-7-8(15)4-9(16)12(17)11(7)13(18)10(5)6(2)14/h3-4,15,18H,1-2H3

InChI_3D 1S/C13H10O5/c1-5-3-7-8(15)4-9(16)12(17)11(7)13(18)10(5)6(2)14/h3-4,15,18H,1-2H3

AuxInfo 1/0/N:12,13,1,7,5,11,2,8,10,4,3,9,6,16,18,15,14,17/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2d7;s3;s7s9;s4;s5;s11;d9;d10;d11;s6;s8;s1;s7;s12;s12;s12;s13;s13;s13;s17;s18;/rC:.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;-1.5143,-.8772,0;-1.732,1.0007,0;2.5985,2.5124,0;4.3394,1.5081,0;-.8704,2.5032,0;.8679,2.5135,0;2.6037,-1.4989,0;.8677,-.9978,0;3.9078,-.2479,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.4349,2.7635,0;3.0367,-1.749,0;

Duplicates CHEMBL107133

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107133.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107133.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107133.sdf

Formula	C₁₃H₁₀O₅
MW	246.22
InChIKey	DZTPJTCCIZKOFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.5675
PSA	91.67
MR	63.5688
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.6428
PM7_Total_Energy_ev	-3207.76616
PM7_Electronic_Energy_ev	-19508.25226
PM7_Dipole_Debye	4.89126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-2.141
PM7_COSMO_Area_square_ang	246.95
PM7_COSMO_Volue_cubic_ang	269.11
PM7_Electron_Affinity_ev	2.141
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-6.0365
PM7_Electronigativity_ev	6.0365
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	4.677105923501476
OPENEYE_Name	7-acetyl-4,8-dihydroxy-6-methyl-naphthalene-1,2-dione
SMILES	c1c2c(c(c(c1C)C(=O)C)O)C(=O)C(=O)C=C2O
Canonical_SMILES	O=C1C=C(O)c2c(C1=O)c(O)c(c(c2)C)C(=O)C
InChI	1/C13H10O5/c1-5-3-7-8(15)4-9(16)12(17)11(7)13(18)10(5)6(2)14/h3-4,15,18H,1-2H3
InChI_3D	1S/C13H10O5/c1-5-3-7-8(15)4-9(16)12(17)11(7)13(18)10(5)6(2)14/h3-4,15,18H,1-2H3
AuxInfo	1/0/N:12,13,1,7,5,11,2,8,10,4,3,9,6,16,18,15,14,17/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2d7;s3;s7s9;s4;s5;s11;d9;d10;d11;s6;s8;s1;s7;s12;s12;s12;s13;s13;s13;s17;s18;/rC:.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;-.8675,1.5032,0;-1.5143,-.8772,0;-1.732,1.0007,0;2.5985,2.5124,0;4.3394,1.5081,0;-.8704,2.5032,0;.8679,2.5135,0;2.6037,-1.4989,0;.8677,-.9978,0;3.9078,-.2479,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-1.947,-1.1278,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;.4349,2.7635,0;3.0367,-1.749,0;
Duplicates	CHEMBL107133
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107133.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107133.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107133.sdf