CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18004 (6762)

Formula C₆H₁₂O₆

MW 180.16

InChIKey ZGVNGXVNRCEBDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -3.3772

PSA 118.22

MR 37.003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.05247

PM7_Total_Energy_ev -2670.61666

PM7_Electronic_Energy_ev -13854.70203

PM7_Dipole_Debye 3.59626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.589

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 192.73

PM7_COSMO_Volue_cubic_ang 204.23

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 10.589

PM7_Energy_Gap_ev 10.648

PM7_Global_Hardness_ev 5.324

PM7_Global_Softness_ev 0.18782870022539444

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.331

PM7_Electrophilicity_ev 2.603326915852742

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

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

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

InChI 1/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2

InChI_3D 1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,6,8,7,9,10,11,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;s2;s3;s4;s5;s6;s1;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-3.0981,.634,0;.366,-1.366,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-3.9641,1.134,0;1.2321,-1.866,0;-1.7321,1,0;-1.866,-1.2321,0;-1,-1.7321,0;-.25,.433,0;-3.3481,.201,0;-2.8481,1.067,0;.616,-.933,0;.116,-1.799,0;-2.4821,-.299,0;-1.116,.067,0;-4.3971,.884,0;1.6651,-1.616,0;-1.9821,1.433,0;-2.366,-1.2321,0;-.75,-2.1651,0;

Duplicates ChEBI18004

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18004.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	ZGVNGXVNRCEBDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-3.3772
PSA	118.22
MR	37.003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.05247
PM7_Total_Energy_ev	-2670.61666
PM7_Electronic_Energy_ev	-13854.70203
PM7_Dipole_Debye	3.59626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.589
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	192.73
PM7_COSMO_Volue_cubic_ang	204.23
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	10.589
PM7_Energy_Gap_ev	10.648
PM7_Global_Hardness_ev	5.324
PM7_Global_Softness_ev	0.18782870022539444
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.331
PM7_Electrophilicity_ev	2.603326915852742
OPENEYE_Name	(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanal
SMILES	C(=O)C(CO)(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@](C=O)(CO)O)O)O
InChI	1/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2
InChI_3D	1S/C6H12O6/c7-1-4(10)5(11)6(12,2-8)3-9/h2,4-5,7,9-12H,1,3H2/t4-,5-,6-/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,6,8,7,9,10,11,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;s2;s3;s4;s5;s6;s1;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-3.0981,.634,0;.366,-1.366,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-3.9641,1.134,0;1.2321,-1.866,0;-1.7321,1,0;-1.866,-1.2321,0;-1,-1.7321,0;-.25,.433,0;-3.3481,.201,0;-2.8481,1.067,0;.616,-.933,0;.116,-1.799,0;-2.4821,-.299,0;-1.116,.067,0;-4.3971,.884,0;1.6651,-1.616,0;-1.9821,1.433,0;-2.366,-1.2321,0;-.75,-2.1651,0;
Duplicates	ChEBI18004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18004.sdf