CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8410 (3782)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey KYLWJAUHHPTDDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.4108

PM7_Total_Energy_ev -3157.58026

PM7_Electronic_Energy_ev -19740.92645

PM7_Dipole_Debye 4.42959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 261.37

PM7_COSMO_Volue_cubic_ang 280.71

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.1851095872853112

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

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(ccc3O)O

Canonical_SMILES Oc1ccc(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H

InChI_3D 1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,8,11,12,15,14,9,10,18,19,16,17/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;s6d9;s7d10;;s8d13;s9s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/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;;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;-.4338,1.2544,0;3.9084,-.2548,0;1.3004,-1.748,0;.4345,2.7636,0;

Duplicates ChEBI8410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8410.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	KYLWJAUHHPTDDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.4108
PM7_Total_Energy_ev	-3157.58026
PM7_Electronic_Energy_ev	-19740.92645
PM7_Dipole_Debye	4.42959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	261.37
PM7_COSMO_Volue_cubic_ang	280.71
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.1851095872853112
OPENEYE_Name	5,8-dihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(ccc3O)O
Canonical_SMILES	Oc1ccc(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,8,11,12,15,14,9,10,18,19,16,17/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s9;s6d9;s7d10;;s8d13;s9s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/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;;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;.8676,2.5138,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;-.4338,1.2544,0;3.9084,-.2548,0;1.3004,-1.748,0;.4345,2.7636,0;
Duplicates	ChEBI8410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8410.sdf