CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192755 (106303)

Formula C₁₆H₁₁O₆

MW 299.26

InChIKey XVMMEYCPXZYLAI-TUEIHJAHNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.5854

PSA 100.13

MR 80.481

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.77296

PM7_Total_Energy_ev -3886.51403

PM7_Electronic_Energy_ev -24970.21725

PM7_Dipole_Debye 19.43328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.252

PM7_LUMO_Energy_ev 1.628

PM7_COSMO_Area_square_ang 297.34

PM7_COSMO_Volue_cubic_ang 318.12

PM7_Electron_Affinity_ev -1.628

PM7_Ionization_Energy_ev 4.252

PM7_Energy_Gap_ev 5.88

PM7_Global_Hardness_ev 2.94

PM7_Global_Softness_ev 0.3401360544217687

PM7_Chemical_Potential_ev -1.312

PM7_Electronigativity_ev 1.312

PM7_Back_Donation_Energy_ev -0.735

PM7_Electrophilicity_ev 0.2927455782312925

OPENEYE_Name 5,6-dihydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate

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

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

InChI 1/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3/p-1/fC16H11O6/h18h/q-1

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

AuxInfo 1/1/N:16,1,2,3,4,13,5,6,10,15,8,14,9,7,12,11,18,17,21,20,22,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5;s5d7;s3d4;s7;s8d11;;s6d13;s7s13;;s8;d15;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates ChEBI192755

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192755.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192755.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192755.sdf

Formula	C₁₆H₁₁O₆
MW	299.26
InChIKey	XVMMEYCPXZYLAI-TUEIHJAHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.5854
PSA	100.13
MR	80.481
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.77296
PM7_Total_Energy_ev	-3886.51403
PM7_Electronic_Energy_ev	-24970.21725
PM7_Dipole_Debye	19.43328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.252
PM7_LUMO_Energy_ev	1.628
PM7_COSMO_Area_square_ang	297.34
PM7_COSMO_Volue_cubic_ang	318.12
PM7_Electron_Affinity_ev	-1.628
PM7_Ionization_Energy_ev	4.252
PM7_Energy_Gap_ev	5.88
PM7_Global_Hardness_ev	2.94
PM7_Global_Softness_ev	0.3401360544217687
PM7_Chemical_Potential_ev	-1.312
PM7_Electronigativity_ev	1.312
PM7_Back_Donation_Energy_ev	-0.735
PM7_Electrophilicity_ev	0.2927455782312925
OPENEYE_Name	5,6-dihydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)O)[O-])OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O
InChI	1/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3/p-1/fC16H11O6/h18h/q-1
InChI_3D	1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3
AuxInfo	1/1/N:16,1,2,3,4,13,5,6,10,15,8,14,9,7,12,11,18,17,21,20,22,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5;s5d7;s3d4;s7;s8d11;;s6d13;s7s13;;s8;d15;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s20;s21;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8653,-.5013,0;6.9552,3.0005,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	ChEBI192755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192755.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192755.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192755.sdf