CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192702 (106262)

Formula C₁₇H₁₄O₆

MW 314.29

InChIKey UUQJTIHOVGMQIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.8884

PSA 89.13

MR 84.95

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.4518

PM7_Total_Energy_ev -4047.37067

PM7_Electronic_Energy_ev -27353.06413

PM7_Dipole_Debye 7.65564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 319.63

PM7_COSMO_Volue_cubic_ang 343.92

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.0132184615384614

OPENEYE_Name 5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)OC

InChI 1/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3

InChI_3D 1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,13,5,6,9,15,14,8,10,7,12,11,18,21,20,22,23,19/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;;d15;s8s14;s11;s12;s9s16;s10s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI192702

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192702.sdf

Formula	C₁₇H₁₄O₆
MW	314.29
InChIKey	UUQJTIHOVGMQIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.8884
PSA	89.13
MR	84.95
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.4518
PM7_Total_Energy_ev	-4047.37067
PM7_Electronic_Energy_ev	-27353.06413
PM7_Dipole_Debye	7.65564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	319.63
PM7_COSMO_Volue_cubic_ang	343.92
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.0132184615384614
OPENEYE_Name	5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)OC
InChI	1/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3
InChI_3D	1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,13,5,6,9,15,14,8,10,7,12,11,18,21,20,22,23,19/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;;d15;s8s14;s11;s12;s9s16;s10s17;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s20;s21;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI192702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192702.sdf