CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192766 (106311)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey YUFKWMXGTOJNRX-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 2.34

logP 3.1742

PSA 59.67

MR 76.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.86777

PM7_Total_Energy_ev -3306.82144

PM7_Electronic_Energy_ev -21408.99028

PM7_Dipole_Debye 3.77381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 282.71

PM7_COSMO_Volue_cubic_ang 303.99

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.985572234486142

OPENEYE_Name 8-hydroxy-7-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)O)OC

Canonical_SMILES COc1ccc2c(c1O)oc(cc2=O)c1ccccc1

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,13,8,9,15,11,14,12,10,17,19,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;;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,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;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;.8676,2.5138,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4345,2.7636,0;

Duplicates ChEBI192766

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192766.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	YUFKWMXGTOJNRX-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	2.34
logP	3.1742
PSA	59.67
MR	76.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.86777
PM7_Total_Energy_ev	-3306.82144
PM7_Electronic_Energy_ev	-21408.99028
PM7_Dipole_Debye	3.77381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	282.71
PM7_COSMO_Volue_cubic_ang	303.99
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.985572234486142
OPENEYE_Name	8-hydroxy-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3ccc(c(c3o2)O)OC
Canonical_SMILES	COc1ccc2c(c1O)oc(cc2=O)c1ccccc1
InChI	1/C16H12O4/c1-19-13-8-7-11-12(17)9-14(20-16(11)15(13)18)10-5-3-2-4-6-10/h2-9,18H,1H3
InChI_3D	1S/C16H12O4/c1-19-13-8-7-11-12(17)9-14(20-16(11)15(13)18)10-5-3-2-4-6-10/h2-9,18H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,13,8,9,15,11,14,12,10,17,19,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;;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,-.4978,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;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;.8676,2.5138,0;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.4345,2.7636,0;
Duplicates	ChEBI192766
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192766.sdf