CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04274 (4587)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey SWAJPHCXKPCPQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.0987

PSA 46.53

MR 67.5245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.74865

PM7_Total_Energy_ev -2889.86933

PM7_Electronic_Energy_ev -18172.93103

PM7_Dipole_Debye 1.20941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 259.85

PM7_COSMO_Volue_cubic_ang 279.16

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.867333361083361

OPENEYE_Name (2~{S})-7-hydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3ccc(cc3O2)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1

InChI 1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2

InChI_3D 1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,7,4,8,14,10,12,9,13,15,11,18,16,17/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;s13;s10s14;d13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s18;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;.868,-.4978,0;4.8112,2.1199,0;3.1825,2.7177,0;;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;

Duplicates DB04274

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04274.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04274.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04274.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	SWAJPHCXKPCPQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.0987
PSA	46.53
MR	67.5245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.74865
PM7_Total_Energy_ev	-2889.86933
PM7_Electronic_Energy_ev	-18172.93103
PM7_Dipole_Debye	1.20941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	259.85
PM7_COSMO_Volue_cubic_ang	279.16
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.867333361083361
OPENEYE_Name	(2~{S})-7-hydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3ccc(cc3O2)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1
InChI	1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2
InChI_3D	1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,7,4,8,14,10,12,9,13,15,11,18,16,17/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s8d9;s7d8;s9;s13;s10s14;d13;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s18;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;.868,-.4978,0;4.8112,2.1199,0;3.1825,2.7177,0;;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;
Duplicates	DB04274
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04274.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04274.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04274.sdf