CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6059 (2654)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey NXHQVROAKYDSNW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.2824

PSA 111.13

MR 76.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.23779

PM7_Total_Energy_ev -3748.37079

PM7_Electronic_Energy_ev -23720.51152

PM7_Dipole_Debye 3.86379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 279.3

PM7_COSMO_Volue_cubic_ang 301.29

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 3.173656024553854

OPENEYE_Name 5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)O

InChI 1/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H

InChI_3D 1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H

AuxInfo 1/0/N:1,2,3,4,5,13,6,9,10,15,11,14,7,12,8,18,19,16,20,21,17/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;;s6d13;s7s13;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.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;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;

Duplicates ChEBI6059

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6059.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6059.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6059.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	NXHQVROAKYDSNW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.2824
PSA	111.13
MR	76.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.23779
PM7_Total_Energy_ev	-3748.37079
PM7_Electronic_Energy_ev	-23720.51152
PM7_Dipole_Debye	3.86379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	279.3
PM7_COSMO_Volue_cubic_ang	301.29
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	3.173656024553854
OPENEYE_Name	5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)O
InChI	1/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
InChI_3D	1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
AuxInfo	1/0/N:1,2,3,4,5,13,6,9,10,15,11,14,7,12,8,18,19,16,20,21,17/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;s2;;s1d2;;d7;s3d4;d5s7;s5;s8d11;;s6d13;s7s13;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.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;6.9552,3.0005,0;.8675,-1.4978,0;-.8675,1.5031,0;.8676,2.5138,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;6.9563,3.5005,0;1.3004,-1.748,0;-1.2998,1.2518,0;.4345,2.7636,0;
Duplicates	ChEBI6059
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6059.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6059.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6059.sdf