CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193286_s0 (106650)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey FCLPAEDZIOXNSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 1.6551

PSA 101.15

MR 74.7628

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.8765

PM7_Total_Energy_ev -3535.20068

PM7_Electronic_Energy_ev -23117.1374

PM7_Dipole_Debye 5.76117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 290.54

PM7_COSMO_Volue_cubic_ang 322.34

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.4684263206672847

OPENEYE_Name 2-[(2~{R})-2-hydroxy-3-(3-hydroxyphenyl)propyl]benzene-1,3,5-triol

SMILES c1cc(cc(c1)O)CC(Cc2c(cc(cc2O)O)O)O

Canonical_SMILES O[C@@H](Cc1c(O)cc(cc1O)O)Cc1cccc(c1)O

InChI 1/C15H16O5/c16-10-3-1-2-9(4-10)5-11(17)6-13-14(19)7-12(18)8-15(13)20/h1-4,7-8,11,16-20H,5-6H2

InChI_3D 1S/C15H16O5/c16-10-3-1-2-9(4-10)5-11(17)6-13-14(19)7-12(18)8-15(13)20/h1-4,7-8,11,16-20H,5-6H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,14,5,6,7,9,15,10,8,11,12,16,20,17,18,19/E:(7,8)(14,15)(19,20)/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;s7;s8;s13s14;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.0638,-1.5048,0;5.1985,-3.0088,0;.8675,.4975,0;4.3287,-1.5075,0;0,2.0104,0;6.0682,-2.5049,0;5.1985,-1.0036,0;4.3243,-2.5127,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;0,3.0104,0;6.9357,-3.0023,0;5.1984,-.0036,0;3.459,-3.014,0;3.0994,.3603,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4965,-1.2542,0;5.2007,-3.5088,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-.433,3.2604,0;7.368,-2.751,0;4.7654,.2464,0;3.4598,-3.514,0;2.85,.7937,0;

Duplicates ChEBI193286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193286_s0.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	FCLPAEDZIOXNSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	1.6551
PSA	101.15
MR	74.7628
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.8765
PM7_Total_Energy_ev	-3535.20068
PM7_Electronic_Energy_ev	-23117.1374
PM7_Dipole_Debye	5.76117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	290.54
PM7_COSMO_Volue_cubic_ang	322.34
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.4684263206672847
OPENEYE_Name	2-[(2~{R})-2-hydroxy-3-(3-hydroxyphenyl)propyl]benzene-1,3,5-triol
SMILES	c1cc(cc(c1)O)CC(Cc2c(cc(cc2O)O)O)O
Canonical_SMILES	O[C@@H](Cc1c(O)cc(cc1O)O)Cc1cccc(c1)O
InChI	1/C15H16O5/c16-10-3-1-2-9(4-10)5-11(17)6-13-14(19)7-12(18)8-15(13)20/h1-4,7-8,11,16-20H,5-6H2
InChI_3D	1S/C15H16O5/c16-10-3-1-2-9(4-10)5-11(17)6-13-14(19)7-12(18)8-15(13)20/h1-4,7-8,11,16-20H,5-6H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,14,5,6,7,9,15,10,8,11,12,16,20,17,18,19/E:(7,8)(14,15)(19,20)/rA:36cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;s7;s8;s13s14;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;6.0638,-1.5048,0;5.1985,-3.0088,0;.8675,.4975,0;4.3287,-1.5075,0;0,2.0104,0;6.0682,-2.5049,0;5.1985,-1.0036,0;4.3243,-2.5127,0;1.7328,-.0038,0;3.4634,-1.0063,0;2.5981,-.505,0;0,3.0104,0;6.9357,-3.0023,0;5.1984,-.0036,0;3.459,-3.014,0;3.0994,.3603,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4965,-1.2542,0;5.2007,-3.5088,0;1.9834,.4289,0;1.4822,-.4364,0;3.2128,-1.4389,0;3.714,-.5736,0;2.3475,-.9377,0;-.433,3.2604,0;7.368,-2.751,0;4.7654,.2464,0;3.4598,-3.514,0;2.85,.7937,0;
Duplicates	ChEBI193286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193286_s0.sdf