CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9292 (4215)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey INBPQAJYHSJVRY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 1.76

logP 3.1127

PSA 66.76

MR 74.5135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.13967

PM7_Total_Energy_ev -3335.50405

PM7_Electronic_Energy_ev -22283.97012

PM7_Dipole_Debye 4.32947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 282.35

PM7_COSMO_Volue_cubic_ang 307.97

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.507

PM7_Global_Hardness_ev 4.2535

PM7_Global_Softness_ev 0.23510050546608674

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.063375

PM7_Electrophilicity_ev 2.8148985835194544

OPENEYE_Name (2~{S})-5,7-dihydroxy-6-methyl-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(cc(c(c3O)C)O)O2

Canonical_SMILES O=C1C[C@H](Oc2c1c(O)c(c(c2)O)C)c1ccccc1

InChI 1/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3

InChI_3D 1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,14,9,8,11,13,15,10,7,12,19,17,20,18/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s7;s13;s8s14;s9;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/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;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;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;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI9292

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9292.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	INBPQAJYHSJVRY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	1.76
logP	3.1127
PSA	66.76
MR	74.5135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.13967
PM7_Total_Energy_ev	-3335.50405
PM7_Electronic_Energy_ev	-22283.97012
PM7_Dipole_Debye	4.32947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	282.35
PM7_COSMO_Volue_cubic_ang	307.97
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.507
PM7_Global_Hardness_ev	4.2535
PM7_Global_Softness_ev	0.23510050546608674
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.063375
PM7_Electrophilicity_ev	2.8148985835194544
OPENEYE_Name	(2~{S})-5,7-dihydroxy-6-methyl-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(cc(c(c3O)C)O)O2
Canonical_SMILES	O=C1C[C@H](Oc2c1c(O)c(c(c2)O)C)c1ccccc1
InChI	1/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3
InChI_3D	1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,14,9,8,11,13,15,10,7,12,19,17,20,18/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s7;s13;s8s14;s9;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/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;1.736,-.0012,0;3.8219,1.9422,0;;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;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;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI9292
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9292.sdf