CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7642 (3428)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey ZFKKRRMUPBBYRS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.5768

PSA 90.9

MR 73.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.3401

PM7_Total_Energy_ev -3452.92369

PM7_Electronic_Energy_ev -21827.34769

PM7_Dipole_Debye 3.02189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 269.55

PM7_COSMO_Volue_cubic_ang 289.95

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 3.19247250509165

OPENEYE_Name 5,7,8-trihydroxy-2-phenyl-chromen-4-one

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

Canonical_SMILES Oc1cc(O)c2c(c1O)oc(cc2=O)c1ccccc1

InChI 1/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H

InChI_3D 1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,10,15,11,14,8,12,9,18,16,19,20,17/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;;s7d13;s8s13;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;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;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;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI7642

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7642.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	ZFKKRRMUPBBYRS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.5768
PSA	90.9
MR	73.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.3401
PM7_Total_Energy_ev	-3452.92369
PM7_Electronic_Energy_ev	-21827.34769
PM7_Dipole_Debye	3.02189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	269.55
PM7_COSMO_Volue_cubic_ang	289.95
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	3.19247250509165
OPENEYE_Name	5,7,8-trihydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(cc3O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1O)oc(cc2=O)c1ccccc1
InChI	1/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H
InChI_3D	1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,10,15,11,14,8,12,9,18,16,19,20,17/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;d6s8;s6;s9d11;;s7d13;s8s13;d15;s9s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s18;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;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;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI7642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7642.sdf