CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4308 (1685)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey AZELSOYQOIUPBZ-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 2.77

logP 3.1742

PSA 59.67

MR 76.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.53665

PM7_Total_Energy_ev -3307.01922

PM7_Electronic_Energy_ev -21453.71273

PM7_Dipole_Debye 4.23931

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 282.25

PM7_COSMO_Volue_cubic_ang 307.88

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.2159775395610004

OPENEYE_Name 6-hydroxy-7-methoxy-4-phenyl-chromen-2-one

SMILES c1ccc(cc1)c2c3cc(c(cc3oc(=O)c2)OC)O

Canonical_SMILES COc1cc2oc(=O)cc(c2cc1O)c1ccccc1

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

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

AuxInfo 1/0/N:16,1,2,3,4,5,6,13,7,8,14,9,11,10,12,15,19,17,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;s8s9d13;s13;;d15;s10s15;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s19;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8646,-1.0013,0;

Duplicates ChEBI4308

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4308.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	AZELSOYQOIUPBZ-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	2.77
logP	3.1742
PSA	59.67
MR	76.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.53665
PM7_Total_Energy_ev	-3307.01922
PM7_Electronic_Energy_ev	-21453.71273
PM7_Dipole_Debye	4.23931
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	282.25
PM7_COSMO_Volue_cubic_ang	307.88
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.2159775395610004
OPENEYE_Name	6-hydroxy-7-methoxy-4-phenyl-chromen-2-one
SMILES	c1ccc(cc1)c2c3cc(c(cc3oc(=O)c2)OC)O
Canonical_SMILES	COc1cc2oc(=O)cc(c2cc1O)c1ccccc1
InChI	1/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3
InChI_3D	1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,13,7,8,14,9,11,10,12,15,19,17,20,18/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;s8s9d13;s13;;d15;s10s15;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s19;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,1.0005,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8646,-1.0013,0;
Duplicates	ChEBI4308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4308.sdf