CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193244 (106611)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey XRJWLVUOUWIPHW-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 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.1796

PSA 70.67

MR 76.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.66882

PM7_Total_Energy_ev -3308.015

PM7_Electronic_Energy_ev -21459.99838

PM7_Dipole_Debye 5.66599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.04

PM7_COSMO_Area_square_ang 279.69

PM7_COSMO_Volue_cubic_ang 301.06

PM7_Electron_Affinity_ev 1.04

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.220966813079551

OPENEYE_Name 5,7-dihydroxy-6-methyl-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C)O

Canonical_SMILES Oc1cc2oc(cc(=O)c2c(c1C)O)c1ccccc1

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,13,9,7,11,15,14,10,8,12,19,17,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/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;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;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;3.9084,-.2548,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI193244

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193244.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	XRJWLVUOUWIPHW-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	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.1796
PSA	70.67
MR	76.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.66882
PM7_Total_Energy_ev	-3308.015
PM7_Electronic_Energy_ev	-21459.99838
PM7_Dipole_Debye	5.66599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.04
PM7_COSMO_Area_square_ang	279.69
PM7_COSMO_Volue_cubic_ang	301.06
PM7_Electron_Affinity_ev	1.04
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.220966813079551
OPENEYE_Name	5,7-dihydroxy-6-methyl-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)C)O
Canonical_SMILES	Oc1cc2oc(cc(=O)c2c(c1C)O)c1ccccc1
InChI	1/C16H12O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-8,17,19H,1H3
InChI_3D	1S/C16H12O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-8,17,19H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,13,9,7,11,15,14,10,8,12,19,17,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;s6d9;d8s9;;s7d13;s8s13;s9;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s19;s20;/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;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;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;3.9084,-.2548,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI193244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193244.sdf