CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191492_s0 (105288)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey IIXWHYFHBRXWOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.98

logP -2.2399

PSA 177.14

MR 71.4437

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.14381

PM7_Total_Energy_ev -4765.2621

PM7_Electronic_Energy_ev -32632.66903

PM7_Dipole_Debye 3.23195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 311.95

PM7_COSMO_Volue_cubic_ang 347.93

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 3.1735936078525255

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(OC2CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O

InChI 1/C13H16O10/c14-3-7-11(9(18)10(19)13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2

InChI_3D 1S/C13H16O10/c14-3-7-11(9(18)10(19)13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1

AuxInfo 1/0/N:1,2,13,3,4,5,11,6,8,10,9,7,12,22,16,17,18,19,20,14,21,15,23/E:(1,2)(5,6)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;d7;s11s12;s4;s5;s6;s8;s10;s12;s13;s7s9;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:-3.7725,-2.4367,0;-2.141,-3.027,0;-2.7875,-2.264,0;-4.1145,-3.382,0;-2.483,-3.9722,0;-3.4715,-4.1545,0;-2.4473,-1.3237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.0916,-.5589,0;0,2.0104,0;-5.0995,-3.5546,0;-1.8365,-4.7351,0;-3.8117,-5.0949,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.4629,-1.1481,0;-4.0941,-2.0539,0;-1.6489,-2.9385,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-5.4205,-3.1713,0;-2.0052,-5.2058,0;-4.3039,-5.1826,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-1.4983,4.4674,0;

Duplicates ChEBI191492_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191492_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191492_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191492_s0.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	IIXWHYFHBRXWOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.98
logP	-2.2399
PSA	177.14
MR	71.4437
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.14381
PM7_Total_Energy_ev	-4765.2621
PM7_Electronic_Energy_ev	-32632.66903
PM7_Dipole_Debye	3.23195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	311.95
PM7_COSMO_Volue_cubic_ang	347.93
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	3.1735936078525255
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{R})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(OC2CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O
InChI	1/C13H16O10/c14-3-7-11(9(18)10(19)13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2
InChI_3D	1S/C13H16O10/c14-3-7-11(9(18)10(19)13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1
AuxInfo	1/0/N:1,2,13,3,4,5,11,6,8,10,9,7,12,22,16,17,18,19,20,14,21,15,23/E:(1,2)(5,6)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;d7;s11s12;s4;s5;s6;s8;s10;s12;s13;s7s9;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:-3.7725,-2.4367,0;-2.141,-3.027,0;-2.7875,-2.264,0;-4.1145,-3.382,0;-2.483,-3.9722,0;-3.4715,-4.1545,0;-2.4473,-1.3237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;-3.0916,-.5589,0;0,2.0104,0;-5.0995,-3.5546,0;-1.8365,-4.7351,0;-3.8117,-5.0949,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-1.4629,-1.1481,0;-4.0941,-2.0539,0;-1.6489,-2.9385,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.0033,3.3177,0;-1.9417,2.9719,0;-5.4205,-3.1713,0;-2.0052,-5.2058,0;-4.3039,-5.1826,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-1.4983,4.4674,0;
Duplicates	ChEBI191492_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191492_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191492_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191492_s0.sdf