CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192777 (106321)

Formula C₁₆H₁₁O₅

MW 283.26

InChIKey RURKPPYMSHZUEY-PCKDNARUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.69386

PM7_Total_Energy_ev -3590.91661

PM7_Electronic_Energy_ev -22872.83221

PM7_Dipole_Debye 16.85928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.201

PM7_LUMO_Energy_ev 1.866

PM7_COSMO_Area_square_ang 290.07

PM7_COSMO_Volue_cubic_ang 310.64

PM7_Electron_Affinity_ev -1.866

PM7_Ionization_Energy_ev 4.201

PM7_Energy_Gap_ev 6.067

PM7_Global_Hardness_ev 3.0335

PM7_Global_Softness_ev 0.3296522169111587

PM7_Chemical_Potential_ev -1.1675

PM7_Electronigativity_ev 1.1675

PM7_Back_Donation_Energy_ev -0.758375

PM7_Electrophilicity_ev 0.2246672572935553

OPENEYE_Name 8-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate

SMILES c1cc(c(c2c1c(=O)cc(o2)c3ccc(cc3)OC)O)[O-]

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2)O

InChI 1/C16H12O5/c1-20-10-4-2-9(3-5-10)14-8-13(18)11-6-7-12(17)15(19)16(11)21-14/h2-8,17,19H,1H3/p-1/fC16H11O5/h17h/q-1

InChI_3D 1S/C16H12O5/c1-20-10-4-2-9(3-5-10)14-8-13(18)11-6-7-12(17)15(19)16(11)21-14/h2-8,17,19H,1H3

AuxInfo 1/1/N:16,2,3,5,6,1,4,13,7,11,8,9,15,14,12,10,17,18,20,21,19/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;s4;d8;s5d6;d9s10;;s7d13;s8s13;;s9;d15;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:.868,-.4978,0;5.208,.9968,0;4.344,2.5014,0;;6.0797,1.4974,0;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;6.9552,3.0005,0;.8677,-.9978,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;6.5114,1.2451,0;5.2154,3.502,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;.4345,2.7636,0;

Duplicates ChEBI192777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192777.sdf

Formula	C₁₆H₁₁O₅
MW	283.26
InChIKey	RURKPPYMSHZUEY-PCKDNARUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.69386
PM7_Total_Energy_ev	-3590.91661
PM7_Electronic_Energy_ev	-22872.83221
PM7_Dipole_Debye	16.85928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.201
PM7_LUMO_Energy_ev	1.866
PM7_COSMO_Area_square_ang	290.07
PM7_COSMO_Volue_cubic_ang	310.64
PM7_Electron_Affinity_ev	-1.866
PM7_Ionization_Energy_ev	4.201
PM7_Energy_Gap_ev	6.067
PM7_Global_Hardness_ev	3.0335
PM7_Global_Softness_ev	0.3296522169111587
PM7_Chemical_Potential_ev	-1.1675
PM7_Electronigativity_ev	1.1675
PM7_Back_Donation_Energy_ev	-0.758375
PM7_Electrophilicity_ev	0.2246672572935553
OPENEYE_Name	8-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(c(c2c1c(=O)cc(o2)c3ccc(cc3)OC)O)[O-]
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2)O
InChI	1/C16H12O5/c1-20-10-4-2-9(3-5-10)14-8-13(18)11-6-7-12(17)15(19)16(11)21-14/h2-8,17,19H,1H3/p-1/fC16H11O5/h17h/q-1
InChI_3D	1S/C16H12O5/c1-20-10-4-2-9(3-5-10)14-8-13(18)11-6-7-12(17)15(19)16(11)21-14/h2-8,17,19H,1H3
AuxInfo	1/1/N:16,2,3,5,6,1,4,13,7,11,8,9,15,14,12,10,17,18,20,21,19/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHH/rB:;;d1;d2;s3;s2d3;s1;s4;d8;s5d6;d9s10;;s7d13;s8s13;;s9;d15;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s20;/rC:.868,-.4978,0;5.208,.9968,0;4.344,2.5014,0;;6.0797,1.4974,0;5.2157,3.002,0;4.3446,1.5014,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;-.8675,1.5031,0;2.5999,-1.5032,0;2.6052,1.5109,0;.8676,2.5138,0;6.9552,3.0005,0;.8677,-.9978,0;5.2061,.4968,0;3.9112,2.7518,0;-.4327,-.2506,0;6.5114,1.2451,0;5.2154,3.502,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;.4345,2.7636,0;
Duplicates	ChEBI192777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192777.sdf