CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192749 (106301)

Formula C₁₆H₁₁O₆

MW 299.26

InChIKey MBNGWHIJMBWFHU-JAHGAPSHNA-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 -225.22995

PM7_Total_Energy_ev -3886.65998

PM7_Electronic_Energy_ev -24970.47854

PM7_Dipole_Debye 20.28604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.601

PM7_LUMO_Energy_ev 1.508

PM7_COSMO_Area_square_ang 298.79

PM7_COSMO_Volue_cubic_ang 319.41

PM7_Electron_Affinity_ev -1.508

PM7_Ionization_Energy_ev 4.601

PM7_Energy_Gap_ev 6.109

PM7_Global_Hardness_ev 3.0545

PM7_Global_Softness_ev 0.3273858241938124

PM7_Chemical_Potential_ev -1.5465

PM7_Electronigativity_ev 1.5465

PM7_Back_Donation_Energy_ev -0.763625

PM7_Electrophilicity_ev 0.3914981584547389

OPENEYE_Name 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chromen-7-olate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)[O-])O)OC

Canonical_SMILES COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3/p-1/fC16H11O6/h17h/q-1

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

AuxInfo 1/1/N:16,1,2,3,5,4,13,6,8,11,12,15,10,14,9,7,17,20,21,18,22,19/F:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;;s6d13;s7s13;;s8;d15;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s20;s21;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;

Duplicates ChEBI192749

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192749.sdf

Formula	C₁₆H₁₁O₆
MW	299.26
InChIKey	MBNGWHIJMBWFHU-JAHGAPSHNA-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	-225.22995
PM7_Total_Energy_ev	-3886.65998
PM7_Electronic_Energy_ev	-24970.47854
PM7_Dipole_Debye	20.28604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.601
PM7_LUMO_Energy_ev	1.508
PM7_COSMO_Area_square_ang	298.79
PM7_COSMO_Volue_cubic_ang	319.41
PM7_Electron_Affinity_ev	-1.508
PM7_Ionization_Energy_ev	4.601
PM7_Energy_Gap_ev	6.109
PM7_Global_Hardness_ev	3.0545
PM7_Global_Softness_ev	0.3273858241938124
PM7_Chemical_Potential_ev	-1.5465
PM7_Electronigativity_ev	1.5465
PM7_Back_Donation_Energy_ev	-0.763625
PM7_Electrophilicity_ev	0.3914981584547389
OPENEYE_Name	5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)[O-])O)OC
Canonical_SMILES	COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3/p-1/fC16H11O6/h17h/q-1
InChI_3D	1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
AuxInfo	1/1/N:16,1,2,3,5,4,13,6,8,11,12,15,10,14,9,7,17,20,21,18,22,19/F:m/rA:33nCCCCCCCCCCCCCCCCO-OOOOOHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s4d7;s2;s3d10;d5s7;;s6d13;s7s13;;s8;d15;s9s14;s11;s12;s10s16;s1;s2;s3;s4;s5;s13;s16;s16;s16;s20;s21;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9464,4.0016,0;-.8675,1.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;
Duplicates	ChEBI192749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192749.sdf