CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193368_s0 (106716)

Formula C₁₅H₁₆O₆

MW 292.29

InChIKey FOTJCHDOHQQDLC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -1.3

logP 1.3607

PSA 121.38

MR 76.7858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.97435

PM7_Total_Energy_ev -3830.69642

PM7_Electronic_Energy_ev -25193.29103

PM7_Dipole_Debye 4.59991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 300.85

PM7_COSMO_Volue_cubic_ang 333.4

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 2.493540653451654

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

SMILES c1c(cc(cc1O)O)CC(Cc2c(cc(cc2O)O)O)O

Canonical_SMILES O[C@@H](Cc1c(O)cc(cc1O)O)Cc1cc(O)cc(c1)O

InChI 1/C15H16O6/c16-9-1-8(2-10(17)4-9)3-11(18)5-13-14(20)6-12(19)7-15(13)21/h1-2,4,6-7,11,16-21H,3,5H2

InChI_3D 1S/C15H16O6/c16-9-1-8(2-10(17)4-9)3-11(18)5-13-14(20)6-12(19)7-15(13)21/h1-2,4,6-7,11,16-21H,3,5H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,13,3,14,4,5,6,8,9,15,10,7,11,12,16,17,21,18,19,20/E:(1,2)(6,7)(9,10)(14,15)(16,17)(20,21)/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1s2;;s1d3;d2s3;d4s5;s4d7;d5s7;s6;s7;s13s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-5.1896,-3.014,0;-6.0637,-1.5152,0;-.8675,.4975,0;-4.3287,-1.5075,0;.8675,.4975,0;0,2.0104,0;-6.0593,-2.5204,0;-4.3243,-2.5127,0;-5.1984,-1.0036,0;-1.7328,-.0038,0;-3.4634,-1.0063,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-6.9223,-3.0254,0;-3.4568,-3.0102,0;-5.2028,-.0037,0;-2.0968,-1.3703,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1874,-3.514,0;-6.4985,-1.2684,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-2.8487,-.0724,0;2.1662,.2456,0;-.433,3.2604,0;-6.9194,-3.5254,0;-3.0245,-2.7589,0;-5.6369,.2444,0;-1.5968,-1.3696,0;

Duplicates ChEBI193368_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193368_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193368_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193368_s0.sdf

Formula	C₁₅H₁₆O₆
MW	292.29
InChIKey	FOTJCHDOHQQDLC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-1.3
logP	1.3607
PSA	121.38
MR	76.7858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.97435
PM7_Total_Energy_ev	-3830.69642
PM7_Electronic_Energy_ev	-25193.29103
PM7_Dipole_Debye	4.59991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	300.85
PM7_COSMO_Volue_cubic_ang	333.4
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	2.493540653451654
OPENEYE_Name	2-[(2~{R})-3-(3,5-dihydroxyphenyl)-2-hydroxy-propyl]benzene-1,3,5-triol
SMILES	c1c(cc(cc1O)O)CC(Cc2c(cc(cc2O)O)O)O
Canonical_SMILES	O[C@@H](Cc1c(O)cc(cc1O)O)Cc1cc(O)cc(c1)O
InChI	1/C15H16O6/c16-9-1-8(2-10(17)4-9)3-11(18)5-13-14(20)6-12(19)7-15(13)21/h1-2,4,6-7,11,16-21H,3,5H2
InChI_3D	1S/C15H16O6/c16-9-1-8(2-10(17)4-9)3-11(18)5-13-14(20)6-12(19)7-15(13)21/h1-2,4,6-7,11,16-21H,3,5H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,13,3,14,4,5,6,8,9,15,10,7,11,12,16,17,21,18,19,20/E:(1,2)(6,7)(9,10)(14,15)(16,17)(20,21)/rA:37cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1s2;;s1d3;d2s3;d4s5;s4d7;d5s7;s6;s7;s13s14;s8;s9;s10;s11;s12;s15;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-5.1896,-3.014,0;-6.0637,-1.5152,0;-.8675,.4975,0;-4.3287,-1.5075,0;.8675,.4975,0;0,2.0104,0;-6.0593,-2.5204,0;-4.3243,-2.5127,0;-5.1984,-1.0036,0;-1.7328,-.0038,0;-3.4634,-1.0063,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-6.9223,-3.0254,0;-3.4568,-3.0102,0;-5.2028,-.0037,0;-2.0968,-1.3703,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1874,-3.514,0;-6.4985,-1.2684,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-2.8487,-.0724,0;2.1662,.2456,0;-.433,3.2604,0;-6.9194,-3.5254,0;-3.0245,-2.7589,0;-5.6369,.2444,0;-1.5968,-1.3696,0;
Duplicates	ChEBI193368_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193368_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193368_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193368_s0.sdf