CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10043 (4615)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey XLTFNNCXVBYBSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.85067

PM7_Total_Energy_ev -3602.42516

PM7_Electronic_Energy_ev -23892.99459

PM7_Dipole_Debye 4.03246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 287.51

PM7_COSMO_Volue_cubic_ang 312.08

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.0653655584247903

OPENEYE_Name 5,7-dihydroxy-8-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)OC

Canonical_SMILES COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3

InChI_3D 1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,13,7,10,15,11,14,8,12,9,19,17,20,21,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;;s7d13;s8s13;;d15;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI10043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10043.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	XLTFNNCXVBYBSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.85067
PM7_Total_Energy_ev	-3602.42516
PM7_Electronic_Energy_ev	-23892.99459
PM7_Dipole_Debye	4.03246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	287.51
PM7_COSMO_Volue_cubic_ang	312.08
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.0653655584247903
OPENEYE_Name	5,7-dihydroxy-8-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)OC
Canonical_SMILES	COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
InChI_3D	1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,13,7,10,15,11,14,8,12,9,19,17,20,21,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;;s7d13;s8s13;;d15;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.0014,3.0135,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;3.9084,-.2548,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI10043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10043.sdf