CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182724 (97717)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey GUMFPOIJOXLCLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.0781

PSA 75.99

MR 75.1783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.47592

PM7_Total_Energy_ev -3629.50973

PM7_Electronic_Energy_ev -24414.29538

PM7_Dipole_Debye 3.92331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 292.73

PM7_COSMO_Volue_cubic_ang 320.83

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 2.9844065326633165

OPENEYE_Name (2~{R},3~{R})-3,7-dihydroxy-6-methoxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2C(C(=O)c3cc(c(cc3O2)O)OC)O

Canonical_SMILES COc1cc2c(cc1O)O[C@@H]([C@H](C2=O)O)c1ccccc1

InChI 1/C16H14O5/c1-20-13-7-10-12(8-11(13)17)21-16(15(19)14(10)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3

InChI_3D 1S/C16H14O5/c1-20-13-7-10-12(8-11(13)17)21-16(15(19)14(10)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,9,8,12,10,11,13,15,14,19,17,20,21,18/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;s9;s13s14;;d13;s10s14;s12;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;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,-.4978,0;.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;3.4774,1.0034,0;3.4761,-.0036,0;-1.732,-.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2002,.2965,0;-.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;.8677,-.9978,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;5.5207,-.0873,0;

Duplicates ChEBI182724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182724.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	GUMFPOIJOXLCLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.0781
PSA	75.99
MR	75.1783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.47592
PM7_Total_Energy_ev	-3629.50973
PM7_Electronic_Energy_ev	-24414.29538
PM7_Dipole_Debye	3.92331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	292.73
PM7_COSMO_Volue_cubic_ang	320.83
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	2.9844065326633165
OPENEYE_Name	(2~{R},3~{R})-3,7-dihydroxy-6-methoxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2C(C(=O)c3cc(c(cc3O2)O)OC)O
Canonical_SMILES	COc1cc2c(cc1O)O[C@@H]([C@H](C2=O)O)c1ccccc1
InChI	1/C16H14O5/c1-20-13-7-10-12(8-11(13)17)21-16(15(19)14(10)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3
InChI_3D	1S/C16H14O5/c1-20-13-7-10-12(8-11(13)17)21-16(15(19)14(10)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,9,8,12,10,11,13,15,14,19,17,20,21,18/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;s9;s13s14;;d13;s10s14;s12;s15;s11s16;s1;s2;s3;s4;s5;s6;s7;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,-.4978,0;.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;3.4774,1.0034,0;3.4761,-.0036,0;-1.732,-.0025,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;5.2002,.2965,0;-.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;.8677,-.9978,0;.8678,2.0138,0;3.9696,.9156,0;3.6456,-.474,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.869,2.0031,0;5.5207,-.0873,0;
Duplicates	ChEBI182724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182724.sdf