CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4126_s0 (1661)

Formula C₆H₁₀O₇

MW 194.14

InChIKey PTCIWUZVDIQTOW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -3.1275

PSA 127.45

MR 36.384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.069

PM7_Total_Energy_ev -2939.15255

PM7_Electronic_Energy_ev -15544.49696

PM7_Dipole_Debye 3.04034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev 0.611

PM7_COSMO_Area_square_ang 192.49

PM7_COSMO_Volue_cubic_ang 203.08

PM7_Electron_Affinity_ev -0.611

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 11.29

PM7_Global_Hardness_ev 5.645

PM7_Global_Softness_ev 0.1771479185119575

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -1.41125

PM7_Electrophilicity_ev 2.2445665190434014

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(O1)(CO)O)O)O)O

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

InChI 1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1

AuxInfo 1/1/N:6,3,2,4,1,5,13,10,11,7,9,12,8/E:(10,11)/F:6,3,2,4,1,5,13,10,11,9,7,12,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s2s5;s1;s3;s4;s5;s6;s2;s3;s4;s6;s6;s9;s10;s11;s12;s13;/rC:-.8077,1.8171,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;-.309,2.6838,0;.5008,1.5426,0;-1.8077,1.8157,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;2.3151,2.6828,0;-.7634,.7487,0;-.4893,-.1031,0;.9488,-.4972,0;1.3815,2.0678,0;2.247,1.5668,0;-2.0583,2.2483,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;2.0656,3.1161,0;

Duplicates ChEBI4126_s0;ChEBI47948;ChEBI47949

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4126_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4126_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4126_s0.sdf

Formula	C₆H₁₀O₇
MW	194.14
InChIKey	PTCIWUZVDIQTOW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-3.1275
PSA	127.45
MR	36.384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.069
PM7_Total_Energy_ev	-2939.15255
PM7_Electronic_Energy_ev	-15544.49696
PM7_Dipole_Debye	3.04034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	0.611
PM7_COSMO_Area_square_ang	192.49
PM7_COSMO_Volue_cubic_ang	203.08
PM7_Electron_Affinity_ev	-0.611
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	11.29
PM7_Global_Hardness_ev	5.645
PM7_Global_Softness_ev	0.1771479185119575
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-1.41125
PM7_Electrophilicity_ev	2.2445665190434014
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(O1)(CO)O)O)O)O
Canonical_SMILES	OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)O
InChI	1/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1
AuxInfo	1/1/N:6,3,2,4,1,5,13,10,11,7,9,12,8/E:(10,11)/F:6,3,2,4,1,5,13,10,11,9,7,12,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s2s5;s1;s3;s4;s5;s6;s2;s3;s4;s6;s6;s9;s10;s11;s12;s13;/rC:-.8077,1.8171,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;1.8142,1.8173,0;-.309,2.6838,0;.5008,1.5426,0;-1.8077,1.8157,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;2.3151,2.6828,0;-.7634,.7487,0;-.4893,-.1031,0;.9488,-.4972,0;1.3815,2.0678,0;2.247,1.5668,0;-2.0583,2.2483,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;2.0656,3.1161,0;
Duplicates	ChEBI4126_s0;ChEBI47948;ChEBI47949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4126_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4126_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4126_s0.sdf