CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34471_s0 (10982)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey XYHWPQUEOOBIOW-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 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 -67.91014

PM7_Total_Energy_ev -2889.70043

PM7_Electronic_Energy_ev -18168.2595

PM7_Dipole_Debye 2.05389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 259.61

PM7_COSMO_Volue_cubic_ang 279.18

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.011927352257433

OPENEYE_Name (2~{S})-6-hydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3cc(ccc3O2)O

Canonical_SMILES Oc1ccc2c(c1)C(=O)C[C@H](O2)c1ccccc1

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

InChI_3D 1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,14,10,12,9,13,11,15,18,16,17/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;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;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.8646,-1.0013,0;

Duplicates ChEBI34471_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34471_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34471_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34471_s0.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	XYHWPQUEOOBIOW-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	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	-67.91014
PM7_Total_Energy_ev	-2889.70043
PM7_Electronic_Energy_ev	-18168.2595
PM7_Dipole_Debye	2.05389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	259.61
PM7_COSMO_Volue_cubic_ang	279.18
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.011927352257433
OPENEYE_Name	(2~{S})-6-hydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3cc(ccc3O2)O
Canonical_SMILES	Oc1ccc2c(c1)C(=O)C[C@H](O2)c1ccccc1
InChI	1/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
InChI_3D	1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,14,10,12,9,13,11,15,18,16,17/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;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;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.8646,-1.0013,0;
Duplicates	ChEBI34471_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34471_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34471_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34471_s0.sdf