CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192764 (106309)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey CIWJGXKPZJIQOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.8798

PSA 79.9

MR 78.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.76416

PM7_Total_Energy_ev -3602.26834

PM7_Electronic_Energy_ev -23296.5595

PM7_Dipole_Debye 4.91473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 292.55

PM7_COSMO_Volue_cubic_ang 315.28

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.9726883469661822

OPENEYE_Name 8-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3ccc(c(c3o2)O)OC)O

Canonical_SMILES COc1ccc2c(c1O)oc(cc2=O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:16,1,2,4,5,3,6,13,7,10,8,15,11,14,12,9,19,17,20,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s7d13;s8s13;;d15;s9s14;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8676,2.5138,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9563,3.5005,0;.4345,2.7636,0;

Duplicates ChEBI192764

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192764.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	CIWJGXKPZJIQOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.8798
PSA	79.9
MR	78.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.76416
PM7_Total_Energy_ev	-3602.26834
PM7_Electronic_Energy_ev	-23296.5595
PM7_Dipole_Debye	4.91473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	292.55
PM7_COSMO_Volue_cubic_ang	315.28
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.9726883469661822
OPENEYE_Name	8-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3ccc(c(c3o2)O)OC)O
Canonical_SMILES	COc1ccc2c(c1O)oc(cc2=O)c1ccc(cc1)O
InChI	1/C16H12O5/c1-20-13-7-6-11-12(18)8-14(21-16(11)15(13)19)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3
InChI_3D	1S/C16H12O5/c1-20-13-7-6-11-12(18)8-14(21-16(11)15(13)19)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3
AuxInfo	1/0/N:16,1,2,4,5,3,6,13,7,10,8,15,11,14,12,9,19,17,20,21,18/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s7d13;s8s13;;d15;s9s14;s10;s12;s11s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8676,2.5138,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.9563,3.5005,0;.4345,2.7636,0;
Duplicates	ChEBI192764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192764.sdf