CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17077 (6121)

Formula C₆H₁₂O₇

MW 196.16

InChIKey XONDRGRALZTVKD-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -2.84

logP -3.4915

PSA 138.45

MR 38.5748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.50018

PM7_Total_Energy_ev -2966.35991

PM7_Electronic_Energy_ev -16059.72271

PM7_Dipole_Debye 5.19142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev 0.506

PM7_COSMO_Area_square_ang 197.75

PM7_COSMO_Volue_cubic_ang 215.02

PM7_Electron_Affinity_ev -0.506

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 11.164

PM7_Global_Hardness_ev 5.582

PM7_Global_Softness_ev 0.17914725904693657

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.3955

PM7_Electrophilicity_ev 2.3079340738086707

OPENEYE_Name (2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid

SMILES C(=O)(C(CO)(C(C(CO)O)O)O)O

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

InChI 1/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/f/h11H

InChI_3D 1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,10,11,12,7,8,13/E:(11,12)/F:2,3,4,5,1,6,9,10,11,12,8,7,13/rA:25cCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;s1;s2;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;s13;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;2.9641,-2.866,0;-2.2321,.134,0;1.7321,-1,0;-.134,-2.2321,0;-1,-1.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;-1.116,.067,0;-1.616,-.799,0;.9821,-2.299,0;.616,-.933,0;-.25,1.299,0;2.9641,-3.366,0;-2.2321,.634,0;2.2321,-1,0;.116,-2.6651,0;-1.5,-1.7321,0;

Duplicates ChEBI17077

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17077.sdf

Formula	C₆H₁₂O₇
MW	196.16
InChIKey	XONDRGRALZTVKD-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-2.84
logP	-3.4915
PSA	138.45
MR	38.5748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.50018
PM7_Total_Energy_ev	-2966.35991
PM7_Electronic_Energy_ev	-16059.72271
PM7_Dipole_Debye	5.19142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	0.506
PM7_COSMO_Area_square_ang	197.75
PM7_COSMO_Volue_cubic_ang	215.02
PM7_Electron_Affinity_ev	-0.506
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	11.164
PM7_Global_Hardness_ev	5.582
PM7_Global_Softness_ev	0.17914725904693657
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.3955
PM7_Electrophilicity_ev	2.3079340738086707
OPENEYE_Name	(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid
SMILES	C(=O)(C(CO)(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@](C(=O)O)(CO)O)O)O
InChI	1/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/f/h11H
InChI_3D	1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,10,11,12,7,8,13/E:(11,12)/F:2,3,4,5,1,6,9,10,11,12,8,7,13/rA:25cCCCCCCOOOOOOOHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;s1;s2;s3;s4;s5;s6;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;s13;/rC:;2.0981,-2.366,0;-1.366,-.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;2.9641,-2.866,0;-2.2321,.134,0;1.7321,-1,0;-.134,-2.2321,0;-1,-1.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;-1.116,.067,0;-1.616,-.799,0;.9821,-2.299,0;.616,-.933,0;-.25,1.299,0;2.9641,-3.366,0;-2.2321,.634,0;2.2321,-1,0;.116,-2.6651,0;-1.5,-1.7321,0;
Duplicates	ChEBI17077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17077.sdf