CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5326 (2251)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey OUMMPAFEQHTYIZ-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 -129.54316

PM7_Total_Energy_ev -3602.45135

PM7_Electronic_Energy_ev -23195.5706

PM7_Dipole_Debye 2.45991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 294.82

PM7_COSMO_Volue_cubic_ang 313.73

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 3.0662826639395067

OPENEYE_Name 7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)OC)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O

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

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

AuxInfo 1/0/N:16,1,4,2,3,5,6,13,7,10,8,11,15,14,9,12,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;;d15;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7428,0;-1.2998,1.2518,0;6.9475,3.5016,0;

Duplicates ChEBI5326

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5326.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	OUMMPAFEQHTYIZ-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	-129.54316
PM7_Total_Energy_ev	-3602.45135
PM7_Electronic_Energy_ev	-23195.5706
PM7_Dipole_Debye	2.45991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	294.82
PM7_COSMO_Volue_cubic_ang	313.73
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	3.0662826639395067
OPENEYE_Name	7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O
InChI	1/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3
AuxInfo	1/0/N:16,1,4,2,3,5,6,13,7,10,8,11,15,14,9,12,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s4d6;s3;s5d11;;s7d13;s8s13;;d15;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/rC:4.3484,2.5014,0;.868,-.4978,0;5.2134,3.0032,0;;5.2147,.998,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9485,3.0016,0;6.9541,.9939,0;3.9156,2.7518,0;.8677,-.9978,0;5.2131,3.5032,0;-.4327,-.2506,0;5.2128,.498,0;.8678,2.0138,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7428,0;-1.2998,1.2518,0;6.9475,3.5016,0;
Duplicates	ChEBI5326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5326.sdf