CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191577_s0 (105363)

Formula C₁₁H₁₆O₆

MW 244.24

InChIKey GIZSHQYTTBQKOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.204

PSA 99.38

MR 59.5144

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.15164

PM7_Total_Energy_ev -3337.88084

PM7_Electronic_Energy_ev -20539.47334

PM7_Dipole_Debye 3.26989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 266.98

PM7_COSMO_Volue_cubic_ang 282.3

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.306

PM7_Electronigativity_ev 4.306

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.1580116387337056

OPENEYE_Name (1~{R},2~{S})-1-(4-hydroxy-3,5-dimethoxy-phenyl)propane-1,2,3-triol

SMILES c1c(cc(c(c1OC)O)OC)C(C(CO)O)O

Canonical_SMILES OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)O

InChI 1/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3

InChI_3D 1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1

AuxInfo 1/0/N:7,8,1,2,9,3,11,4,5,10,6,13,15,14,12,16,17/E:(1,2)(3,4)(8,9)(16,17)/rA:33cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s9s10;s6;s9;s10;s11;s4s7;s5s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-3,0;0,-1,0;0,-2,0;0,3.0104,0;0,-4,0;1,-1,0;-1,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-3,0;-.5,-3,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;.433,-4.25,0;1.25,-1.433,0;-1.25,-2.433,0;

Duplicates ChEBI191577_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191577_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191577_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191577_s0.sdf

Formula	C₁₁H₁₆O₆
MW	244.24
InChIKey	GIZSHQYTTBQKOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.204
PSA	99.38
MR	59.5144
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.15164
PM7_Total_Energy_ev	-3337.88084
PM7_Electronic_Energy_ev	-20539.47334
PM7_Dipole_Debye	3.26989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	266.98
PM7_COSMO_Volue_cubic_ang	282.3
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.306
PM7_Electronigativity_ev	4.306
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.1580116387337056
OPENEYE_Name	(1~{R},2~{S})-1-(4-hydroxy-3,5-dimethoxy-phenyl)propane-1,2,3-triol
SMILES	c1c(cc(c(c1OC)O)OC)C(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)O
InChI	1/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3
InChI_3D	1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1
AuxInfo	1/0/N:7,8,1,2,9,3,11,4,5,10,6,13,15,14,12,16,17/E:(1,2)(3,4)(8,9)(16,17)/rA:33cCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s3;s9s10;s6;s9;s10;s11;s4s7;s5s8;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3886,3.3732,0;1.7379,3.0001,0;0,-3,0;0,-1,0;0,-2,0;0,3.0104,0;0,-4,0;1,-1,0;-1,-2,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.5,-3,0;-.5,-3,0;-.5,-1,0;.5,-2,0;-.433,3.2604,0;.433,-4.25,0;1.25,-1.433,0;-1.25,-2.433,0;
Duplicates	ChEBI191577_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191577_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191577_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191577_s0.sdf