CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104123 (4263)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey OKURTLPWYMESEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.0322

PSA 86.74

MR 76.7945

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.75973

PM7_Total_Energy_ev -3925.09793

PM7_Electronic_Energy_ev -27430.51048

PM7_Dipole_Debye 1.77298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -1.96

PM7_COSMO_Area_square_ang 297.81

PM7_COSMO_Volue_cubic_ang 338.77

PM7_Electron_Affinity_ev 1.96

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -6.038

PM7_Electronigativity_ev 6.038

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 4.470015203531143

OPENEYE_Name (2-acetyl-6-methoxy-3-methyl-5,8-dioxo-1-naphthyl) acetate

SMILES c1c2c(c(c(c1C)C(=O)C)OC(=O)C)C(=O)C=C(C2=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)cc(c(c2OC(=O)C)C(=O)C)C

InChI 1/C16H14O6/c1-7-5-10-14(11(19)6-12(21-4)15(10)20)16(22-9(3)18)13(7)8(2)17/h5-6H,1-4H3

InChI_3D 1S/C16H14O6/c1-7-5-10-14(11(19)6-12(21-4)15(10)20)16(22-9(3)18)13(7)8(2)17/h5-6H,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,7,5,11,12,2,9,10,4,3,8,6,19,20,18,17,22,21/rA:36nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;s3s7;d7s8;s4;;s5;s11;s12;;d8;d9;d11;d12;s6s12;s10s16;s1;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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;-.8653,-.5012,0;1.7334,-1.9981,0;-.8675,1.5032,0;-.8639,-1.5012,0;1.7331,-2.9981,0;5.2056,1.0084,0;2.5985,2.5124,0;2.6037,-1.4989,0;-1.732,-.0025,0;2.5996,-1.4984,0;.8676,-1.4978,0;4.3394,1.5081,0;.8679,2.0135,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.2331,-2.9982,0;1.733,-3.4981,0;1.2331,-2.9979,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;

Duplicates CHEMBL104123

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104123.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	OKURTLPWYMESEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.0322
PSA	86.74
MR	76.7945
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.75973
PM7_Total_Energy_ev	-3925.09793
PM7_Electronic_Energy_ev	-27430.51048
PM7_Dipole_Debye	1.77298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-1.96
PM7_COSMO_Area_square_ang	297.81
PM7_COSMO_Volue_cubic_ang	338.77
PM7_Electron_Affinity_ev	1.96
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-6.038
PM7_Electronigativity_ev	6.038
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	4.470015203531143
OPENEYE_Name	(2-acetyl-6-methoxy-3-methyl-5,8-dioxo-1-naphthyl) acetate
SMILES	c1c2c(c(c(c1C)C(=O)C)OC(=O)C)C(=O)C=C(C2=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)cc(c(c2OC(=O)C)C(=O)C)C
InChI	1/C16H14O6/c1-7-5-10-14(11(19)6-12(21-4)15(10)20)16(22-9(3)18)13(7)8(2)17/h5-6H,1-4H3
InChI_3D	1S/C16H14O6/c1-7-5-10-14(11(19)6-12(21-4)15(10)20)16(22-9(3)18)13(7)8(2)17/h5-6H,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,7,5,11,12,2,9,10,4,3,8,6,19,20,18,17,22,21/rA:36nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;s2;s3s7;d7s8;s4;;s5;s11;s12;;d8;d9;d11;d12;s6s12;s10s16;s1;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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;-.8653,-.5012,0;1.7334,-1.9981,0;-.8675,1.5032,0;-.8639,-1.5012,0;1.7331,-2.9981,0;5.2056,1.0084,0;2.5985,2.5124,0;2.6037,-1.4989,0;-1.732,-.0025,0;2.5996,-1.4984,0;.8676,-1.4978,0;4.3394,1.5081,0;.8679,2.0135,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.2331,-2.9982,0;1.733,-3.4981,0;1.2331,-2.9979,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;
Duplicates	CHEMBL104123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104123.sdf