CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15834 (5210)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey GDVRUDXLQBVIKP-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 -2.64

logP -2.2399

PSA 177.14

MR 71.4437

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.90081

PM7_Total_Energy_ev -4764.99227

PM7_Electronic_Energy_ev -32155.4637

PM7_Dipole_Debye 5.98475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 319.11

PM7_COSMO_Volue_cubic_ang 348.88

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.9861714856325263

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

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/0/N:1,2,13,3,4,5,11,6,9,8,10,7,12,22,16,17,18,20,19,21,14,15,23/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;s9;s10;s13;s7s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:.2771,4.9147,0;1.9052,4.3149,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI15834;ChEBI190910_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15834.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	GDVRUDXLQBVIKP-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	-2.64
logP	-2.2399
PSA	177.14
MR	71.4437
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.90081
PM7_Total_Energy_ev	-4764.99227
PM7_Electronic_Energy_ev	-32155.4637
PM7_Dipole_Debye	5.98475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	319.11
PM7_COSMO_Volue_cubic_ang	348.88
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.9861714856325263
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2
InChI_3D	1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
AuxInfo	1/0/N:1,2,13,3,4,5,11,6,9,8,10,7,12,22,16,17,18,20,19,21,14,15,23/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;s9;s10;s13;s7s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:.2771,4.9147,0;1.9052,4.3149,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.2132,2.441,0;-.2155,4.8291,0;2.2245,3.9301,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI15834;ChEBI190910_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15834.sdf