CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8359 (3750)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey FPIOBTBNRZPWJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.66766

PM7_Total_Energy_ev -3898.04651

PM7_Electronic_Energy_ev -25444.82033

PM7_Dipole_Debye 3.01902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 297.91

PM7_COSMO_Volue_cubic_ang 320.45

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 2.943433050629658

OPENEYE_Name 5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2coc3cc(cc(c3c2=O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O

InChI 1/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

InChI_3D 1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

AuxInfo 1/0/N:16,1,2,3,5,4,13,6,11,14,10,12,9,8,7,15,20,19,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s14;;d15;s8s13;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:5.2089,-.0095,0;6.0758,-.508,0;4.3396,-1.5111,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8066,-1.5102,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2052,-3.0199,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9414,-2.0117,0;5.2095,.4905,0;6.5087,-.2579,0;3.9055,-1.7593,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.5559,-1.0777,0;8.0573,-1.9428,0;8.2392,-1.2595,0;5.6379,-3.2704,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI8359

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8359.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	FPIOBTBNRZPWJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.66766
PM7_Total_Energy_ev	-3898.04651
PM7_Electronic_Energy_ev	-25444.82033
PM7_Dipole_Debye	3.01902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	297.91
PM7_COSMO_Volue_cubic_ang	320.45
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	2.943433050629658
OPENEYE_Name	5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2coc3cc(cc(c3c2=O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O
InChI	1/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
AuxInfo	1/0/N:16,1,2,3,5,4,13,6,11,14,10,12,9,8,7,15,20,19,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s14;;d15;s8s13;s10;s11;s12;s9s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s19;s20;s21;/rC:5.2089,-.0095,0;6.0758,-.508,0;4.3396,-1.5111,0;.868,1.5138,0;;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;7.8066,-1.5102,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2052,-3.0199,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9414,-2.0117,0;5.2095,.4905,0;6.5087,-.2579,0;3.9055,-1.7593,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;7.5559,-1.0777,0;8.0573,-1.9428,0;8.2392,-1.2595,0;5.6379,-3.2704,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI8359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8359.sdf