CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193885_s0 (107211)

Formula C₁₃H₁₂O₁₁

MW 344.23

InChIKey AKRXKEBXBSHTKE-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 -413.40335

PM7_Total_Energy_ev -5006.43862

PM7_Electronic_Energy_ev -34028.40597

PM7_Dipole_Debye 2.40676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 308.11

PM7_COSMO_Volue_cubic_ang 347.93

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 3.25570335172083

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

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

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

InChI 1/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/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)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)/t7-,8+,9-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,13,10,12,11,9,8,7,18,19,20,23,22,16,21,15,14,24,17/E:(1,2)(4,5)(14,15)(19,20)/F:1,2,3,4,5,6,13,10,12,11,9,8,7,18,19,20,23,22,21,16,15,14,24,17/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;s13;s8s11;s1;s2;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;/rC:4.3027,-2.4801,0;4.6662,-.7836,0;3.998,-1.5276,0;5.2856,-2.6907,0;5.6491,-.9942,0;5.9638,-1.9488,0;-.3065,.9518,0;3.0202,-1.3182,0;2.3151,2.6828,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;2.3498,-2.0602,0;3.3151,2.6817,0;.5008,1.5426,0;5.5903,-3.6431,0;6.3172,-.2501,0;6.9416,-2.1583,0;1.8161,3.5493,0;.1814,-1.7406,0;2.6797,1.3164,0;2.7127,-.3666,0;3.967,-2.8507,0;4.5117,-.3081,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.3815,2.0678,0;5.254,-4.0132,0;6.8064,-.3534,0;7.0953,-2.634,0;2.0665,3.9821,0;-.2234,-2.0341,0;3.113,1.5659,0;

Duplicates ChEBI193885_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193885_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193885_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193885_s0.sdf

Formula	C₁₃H₁₂O₁₁
MW	344.23
InChIKey	AKRXKEBXBSHTKE-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	-413.40335
PM7_Total_Energy_ev	-5006.43862
PM7_Electronic_Energy_ev	-34028.40597
PM7_Dipole_Debye	2.40676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	308.11
PM7_COSMO_Volue_cubic_ang	347.93
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	3.25570335172083
OPENEYE_Name	(2~{R})-2-hydroxy-2-[(2~{R},3~{S},4~{S})-4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxy-tetrahydrofuran-2-yl]acetic acid
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(=O)OC2C(C(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]([C@H]1OC(=O)[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O
InChI	1/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/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)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20)/t7-,8+,9-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,13,10,12,11,9,8,7,18,19,20,23,22,16,21,15,14,24,17/E:(1,2)(4,5)(14,15)(19,20)/F:1,2,3,4,5,6,13,10,12,11,9,8,7,18,19,20,23,22,21,16,15,14,24,17/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;s13;s8s11;s1;s2;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;/rC:4.3027,-2.4801,0;4.6662,-.7836,0;3.998,-1.5276,0;5.2856,-2.6907,0;5.6491,-.9942,0;5.9638,-1.9488,0;-.3065,.9518,0;3.0202,-1.3182,0;2.3151,2.6828,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;-1.2577,1.2604,0;2.3498,-2.0602,0;3.3151,2.6817,0;.5008,1.5426,0;5.5903,-3.6431,0;6.3172,-.2501,0;6.9416,-2.1583,0;1.8161,3.5493,0;.1814,-1.7406,0;2.6797,1.3164,0;2.7127,-.3666,0;3.967,-2.8507,0;4.5117,-.3081,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.3815,2.0678,0;5.254,-4.0132,0;6.8064,-.3534,0;7.0953,-2.634,0;2.0665,3.9821,0;-.2234,-2.0341,0;3.113,1.5659,0;
Duplicates	ChEBI193885_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193885_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193885_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193885_s0.sdf