CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193886_s0 (107212)

Formula C₁₃H₁₂O₁₁

MW 344.23

InChIKey SVYWZVZMBHFNGC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.99

logP -1.9394

PSA 191.05

MR 71.0919

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.75129

PM7_Total_Energy_ev -5006.55006

PM7_Electronic_Energy_ev -33782.72327

PM7_Dipole_Debye 4.24754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.326

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 313.9

PM7_COSMO_Volue_cubic_ang 352.39

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.326

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.230867331565626

OPENEYE_Name (2~{R})-2-[(2~{S},3~{S},4~{S})-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxy-acetic acid

SMILES c1c(cc(c(c1O)O)O)C(=O)OC(C(=O)O)C2C(C(C(=O)O2)O)O

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

InChI 1/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)/f/h19H

InChI_3D 1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)/t7-,8-,9-,10+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,11,10,12,13,9,8,7,18,19,20,23,22,16,21,15,14,17,24/E:(1,2)(4,5)(14,15)(19,20)/F:1,2,3,4,5,6,11,10,12,13,9,8,7,18,19,20,23,22,21,16,15,14,17,24/E:(1,2)(4,5)(14,15)/rA:36cCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;s7;s10;s11;s9s12;d7;d8;d9;s7s12;s4;s5;s6;s9;s10;s11;s8s13;s1;s2;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;/rC:2.1911,5.9291,0;3.6927,5.06,0;2.6927,5.064,0;2.6946,6.7991,0;4.1962,5.93,0;3.6997,6.8039,0;-.3065,.9518,0;2.1918,4.1985,0;3.0554,1.9655,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;1.1918,4.1995,0;3.0543,.9655,0;.5008,1.5426,0;2.193,7.6642,0;5.1962,5.926,0;4.2007,7.6694,0;3.922,2.4646,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;1.6911,5.9289,0;3.9416,4.6263,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;1.693,7.6632,0;5.448,6.358,0;3.9511,8.1027,0;4.3547,2.2141,0;-.2234,-2.0341,0;2.8664,-.8424,0;

Duplicates ChEBI193886_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193886_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193886_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193886_s0.sdf

Formula	C₁₃H₁₂O₁₁
MW	344.23
InChIKey	SVYWZVZMBHFNGC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.99
logP	-1.9394
PSA	191.05
MR	71.0919
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.75129
PM7_Total_Energy_ev	-5006.55006
PM7_Electronic_Energy_ev	-33782.72327
PM7_Dipole_Debye	4.24754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.326
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	313.9
PM7_COSMO_Volue_cubic_ang	352.39
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.326
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.230867331565626
OPENEYE_Name	(2~{R})-2-[(2~{S},3~{S},4~{S})-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxy-acetic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC(C(=O)O)C2C(C(C(=O)O2)O)O
Canonical_SMILES	OC(=O)[C@@H]([C@H]1OC(=O)[C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)/f/h19H
InChI_3D	1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)/t7-,8-,9-,10+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,11,10,12,13,9,8,7,18,19,20,23,22,16,21,15,14,17,24/E:(1,2)(4,5)(14,15)(19,20)/F:1,2,3,4,5,6,11,10,12,13,9,8,7,18,19,20,23,22,21,16,15,14,17,24/E:(1,2)(4,5)(14,15)/rA:36cCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;s7;s10;s11;s9s12;d7;d8;d9;s7s12;s4;s5;s6;s9;s10;s11;s8s13;s1;s2;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;/rC:2.1911,5.9291,0;3.6927,5.06,0;2.6927,5.064,0;2.6946,6.7991,0;4.1962,5.93,0;3.6997,6.8039,0;-.3065,.9518,0;2.1918,4.1985,0;3.0554,1.9655,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;1.1918,4.1995,0;3.0543,.9655,0;.5008,1.5426,0;2.193,7.6642,0;5.1962,5.926,0;4.2007,7.6694,0;3.922,2.4646,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;1.6911,5.9289,0;3.9416,4.6263,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;1.693,7.6632,0;5.448,6.358,0;3.9511,8.1027,0;4.3547,2.2141,0;-.2234,-2.0341,0;2.8664,-.8424,0;
Duplicates	ChEBI193886_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193886_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193886_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193886_s0.sdf