CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI468 (130)

Formula C₆H₁₀O₇

MW 194.14

InChIKey AEMOLEFTQBMNLQ-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 6

Unbranched_Chain 1

Chiral_Centers 5

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 -2.52

logP -3.1291

PSA 127.45

MR 36.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.79882

PM7_Total_Energy_ev -2939.04714

PM7_Electronic_Energy_ev -15552.30686

PM7_Dipole_Debye 2.95339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.727

PM7_LUMO_Energy_ev 0.136

PM7_COSMO_Area_square_ang 188.7

PM7_COSMO_Volue_cubic_ang 196.59

PM7_Electron_Affinity_ev -0.136

PM7_Ionization_Energy_ev 10.727

PM7_Energy_Gap_ev 10.863

PM7_Global_Hardness_ev 5.4315

PM7_Global_Softness_ev 0.1841112031667127

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.357875

PM7_Electrophilicity_ev 2.5814526604068857

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid

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

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

InChI 1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/f/h10H

InChI_3D 1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6+/m0/s1

AuxInfo 1/1/N:4,3,5,2,1,6,11,10,12,7,9,13,8/E:(10,11)/F:4,3,5,2,1,6,11,10,12,9,7,13,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s2s6;s1;s3;s4;s5;s6;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI468;ChEBI4153_s0;ChEBI15446;ChEBI16224;ChEBI17309;ChEBI17548_s0;ChEBI28860;ChEBI33885;ChEBI42717;ChEBI43394;ChEBI43832;ChEBI47952_s0;ChEBI47954;ChEBI79047_s0;ChEBI180367;ChEBI182515_s0;ChEBI182516_s0;ChEBI182517_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI468.sdf

Formula	C₆H₁₀O₇
MW	194.14
InChIKey	AEMOLEFTQBMNLQ-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	6
Unbranched_Chain	1
Chiral_Centers	5
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	-2.52
logP	-3.1291
PSA	127.45
MR	36.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.79882
PM7_Total_Energy_ev	-2939.04714
PM7_Electronic_Energy_ev	-15552.30686
PM7_Dipole_Debye	2.95339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.727
PM7_LUMO_Energy_ev	0.136
PM7_COSMO_Area_square_ang	188.7
PM7_COSMO_Volue_cubic_ang	196.59
PM7_Electron_Affinity_ev	-0.136
PM7_Ionization_Energy_ev	10.727
PM7_Energy_Gap_ev	10.863
PM7_Global_Hardness_ev	5.4315
PM7_Global_Softness_ev	0.1841112031667127
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.357875
PM7_Electrophilicity_ev	2.5814526604068857
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/f/h10H
InChI_3D	1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6+/m0/s1
AuxInfo	1/1/N:4,3,5,2,1,6,11,10,12,7,9,13,8/E:(10,11)/F:4,3,5,2,1,6,11,10,12,9,7,13,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s2s6;s1;s3;s4;s5;s6;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI468;ChEBI4153_s0;ChEBI15446;ChEBI16224;ChEBI17309;ChEBI17548_s0;ChEBI28860;ChEBI33885;ChEBI42717;ChEBI43394;ChEBI43832;ChEBI47952_s0;ChEBI47954;ChEBI79047_s0;ChEBI180367;ChEBI182515_s0;ChEBI182516_s0;ChEBI182517_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI468.sdf