CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48040_s0 (13891)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey YEDFEBOUHSBQBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.3639

PSA 46.53

MR 66.6633

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.38799

PM7_Total_Energy_ev -2889.23324

PM7_Electronic_Energy_ev -18585.562

PM7_Dipole_Debye 1.65449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 257.32

PM7_COSMO_Volue_cubic_ang 279.25

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 3.0412729792147806

OPENEYE_Name (2~{R},3~{S})-3-hydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2C(C(=O)c3ccccc3O2)O

Canonical_SMILES O[C@H]1[C@H](Oc2c(C1=O)cccc2)c1ccccc1

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

InChI_3D 1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H/t14-,15-/m1/s1

AuxInfo 1/0/N:1,3,4,2,5,7,8,6,9,11,10,12,13,15,14,16,18,17/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;s13s14;d13;s12s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;/rC:4.5146,3.8295,0;;5.1576,3.0636,0;3.5288,3.6613,0;0,1.0057,0;.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;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2002,.2965,0;4.6869,4.2989,0;-.4327,-.2506,0;5.6501,3.1498,0;3.209,4.0457,0;-.4338,1.2544,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;5.5207,-.0873,0;

Duplicates ChEBI48040_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48040_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48040_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48040_s0.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	YEDFEBOUHSBQBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.3639
PSA	46.53
MR	66.6633
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.38799
PM7_Total_Energy_ev	-2889.23324
PM7_Electronic_Energy_ev	-18585.562
PM7_Dipole_Debye	1.65449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	257.32
PM7_COSMO_Volue_cubic_ang	279.25
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	3.0412729792147806
OPENEYE_Name	(2~{R},3~{S})-3-hydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2C(C(=O)c3ccccc3O2)O
Canonical_SMILES	O[C@H]1[C@H](Oc2c(C1=O)cccc2)c1ccccc1
InChI	1/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H
InChI_3D	1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H/t14-,15-/m1/s1
AuxInfo	1/0/N:1,3,4,2,5,7,8,6,9,11,10,12,13,15,14,16,18,17/E:(2,3)(6,7)/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;s13s14;d13;s12s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s18;/rC:4.5146,3.8295,0;;5.1576,3.0636,0;3.5288,3.6613,0;0,1.0057,0;.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;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.2002,.2965,0;4.6869,4.2989,0;-.4327,-.2506,0;5.6501,3.1498,0;3.209,4.0457,0;-.4338,1.2544,0;.8677,-.9978,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;5.5207,-.0873,0;
Duplicates	ChEBI48040_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48040_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48040_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48040_s0.sdf