CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9426 (4289)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey IRZVHDLBAYNPCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.1742

PSA 59.67

MR 76.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.65158

PM7_Total_Energy_ev -3307.50545

PM7_Electronic_Energy_ev -21361.16472

PM7_Dipole_Debye 6.49826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 282.83

PM7_COSMO_Volue_cubic_ang 303.05

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.2363261333966293

OPENEYE_Name 5-hydroxy-7-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI 1/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3

InChI_3D 1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,19,17,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;d15;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;

Duplicates ChEBI9426

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9426.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	IRZVHDLBAYNPCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.1742
PSA	59.67
MR	76.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.65158
PM7_Total_Energy_ev	-3307.50545
PM7_Electronic_Energy_ev	-21361.16472
PM7_Dipole_Debye	6.49826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	282.83
PM7_COSMO_Volue_cubic_ang	303.05
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.2363261333966293
OPENEYE_Name	5-hydroxy-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
InChI	1/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
InChI_3D	1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,13,8,11,12,15,14,10,9,19,17,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s6d7;s7d9;;s8d13;s9s13;;d15;s10s14;s12;s11s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s19;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.3004,-1.748,0;
Duplicates	ChEBI9426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9426.sdf