CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107236 (7704)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey JBNISHRBCHCBNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.1155

PSA 69.67

MR 71.7875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.92884

PM7_Total_Energy_ev -3506.46188

PM7_Electronic_Energy_ev -23650.13122

PM7_Dipole_Debye 2.11722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -1.872

PM7_COSMO_Area_square_ang 278.72

PM7_COSMO_Volue_cubic_ang 313.15

PM7_Electron_Affinity_ev 1.872

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -5.98

PM7_Electronigativity_ev 5.98

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 4.35253164556962

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

SMILES c1c2c(c(c(c1C)C(=O)C)OC)C(=O)C(=CC2=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)c(OC)c(c(c2)C)C(=O)C

InChI 1/C15H14O5/c1-7-5-9-10(17)6-11(19-3)14(18)13(9)15(20-4)12(7)8(2)16/h5-6H,1-4H3

InChI_3D 1S/C15H14O5/c1-7-5-9-10(17)6-11(19-3)14(18)13(9)15(20-4)12(7)8(2)16/h5-6H,1-4H3

AuxInfo 1/0/N:12,13,15,14,1,7,5,11,2,8,10,4,3,9,6,18,16,17,20,19/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2s7;s3;d7s9;s4;s5;s11;;;d8;d9;d11;s6s14;s10s15;s1;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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;.0019,3.7635,0;4.3391,2.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.8704,2.5032,0;.8679,3.2635,0;4.3394,1.5081,0;.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;-.2481,3.3305,0;.2519,4.1965,0;-.4311,4.0135,0;3.8391,2.508,0;4.8391,2.5083,0;4.339,3.0081,0;

Duplicates CHEMBL107236

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107236.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	JBNISHRBCHCBNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.1155
PSA	69.67
MR	71.7875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.92884
PM7_Total_Energy_ev	-3506.46188
PM7_Electronic_Energy_ev	-23650.13122
PM7_Dipole_Debye	2.11722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-1.872
PM7_COSMO_Area_square_ang	278.72
PM7_COSMO_Volue_cubic_ang	313.15
PM7_Electron_Affinity_ev	1.872
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-5.98
PM7_Electronigativity_ev	5.98
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	4.35253164556962
OPENEYE_Name	7-acetyl-2,8-dimethoxy-6-methyl-naphthalene-1,4-dione
SMILES	c1c2c(c(c(c1C)C(=O)C)OC)C(=O)C(=CC2=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)c(OC)c(c(c2)C)C(=O)C
InChI	1/C15H14O5/c1-7-5-9-10(17)6-11(19-3)14(18)13(9)15(20-4)12(7)8(2)16/h5-6H,1-4H3
InChI_3D	1S/C15H14O5/c1-7-5-9-10(17)6-11(19-3)14(18)13(9)15(20-4)12(7)8(2)16/h5-6H,1-4H3
AuxInfo	1/0/N:12,13,15,14,1,7,5,11,2,8,10,4,3,9,6,18,16,17,20,19/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2s7;s3;d7s9;s4;s5;s11;;;d8;d9;d11;s6s14;s10s15;s1;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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;.0019,3.7635,0;4.3391,2.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.8704,2.5032,0;.8679,3.2635,0;4.3394,1.5081,0;.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;-.2481,3.3305,0;.2519,4.1965,0;-.4311,4.0135,0;3.8391,2.508,0;4.8391,2.5083,0;4.339,3.0081,0;
Duplicates	CHEMBL107236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107236.sdf