CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16935_s0 (6012)

Formula C₆H₁₂O₅

MW 164.16

InChIKey AFNUZVCFKQUDBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -2.1938

PSA 90.15

MR 34.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.04066

PM7_Total_Energy_ev -2375.59003

PM7_Electronic_Energy_ev -12210.57274

PM7_Dipole_Debye 4.31734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.452

PM7_LUMO_Energy_ev 1.299

PM7_COSMO_Area_square_ang 181.63

PM7_COSMO_Volue_cubic_ang 185.53

PM7_Electron_Affinity_ev -1.299

PM7_Ionization_Energy_ev 10.452

PM7_Energy_Gap_ev 11.751

PM7_Global_Hardness_ev 5.8755

PM7_Global_Softness_ev 0.17019828099736192

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.468875

PM7_Electrophilicity_ev 1.7823463747766148

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2,3,4-triol

SMILES C1(C(C(OC1C(C)O)O)O)O

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

InChI 1/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3

InChI_3D 1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m0/s1

AuxInfo 1/0/N:5,6,1,2,3,4,11,8,9,10,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s3s4;s1;s2;s4;s6;s1;s2;s3;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.4994,-.6728,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-2.1087,.6979,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-1.7936,-1.0772,0;

Duplicates ChEBI16935_s0;ChEBI75862;ChEBI75892;ChEBI76035;ChEBI76038;ChEBI76039_s0;ChEBI147609;ChEBI149541_s0;ChEBI152895;ChEBI155508

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16935_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16935_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16935_s0.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	AFNUZVCFKQUDBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-2.1938
PSA	90.15
MR	34.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.04066
PM7_Total_Energy_ev	-2375.59003
PM7_Electronic_Energy_ev	-12210.57274
PM7_Dipole_Debye	4.31734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.452
PM7_LUMO_Energy_ev	1.299
PM7_COSMO_Area_square_ang	181.63
PM7_COSMO_Volue_cubic_ang	185.53
PM7_Electron_Affinity_ev	-1.299
PM7_Ionization_Energy_ev	10.452
PM7_Energy_Gap_ev	11.751
PM7_Global_Hardness_ev	5.8755
PM7_Global_Softness_ev	0.17019828099736192
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.468875
PM7_Electrophilicity_ev	1.7823463747766148
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1C(C)O)O)O)O
Canonical_SMILES	C[C@@H]([C@@H]1O[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3
InChI_3D	1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m0/s1
AuxInfo	1/0/N:5,6,1,2,3,4,11,8,9,10,7/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s3s4;s1;s2;s4;s6;s1;s2;s3;s4;s5;s5;s5;s6;s8;s9;s10;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.4994,-.6728,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-2.1087,.6979,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-1.7936,-1.0772,0;
Duplicates	ChEBI16935_s0;ChEBI75862;ChEBI75892;ChEBI76035;ChEBI76038;ChEBI76039_s0;ChEBI147609;ChEBI149541_s0;ChEBI152895;ChEBI155508
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16935_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16935_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16935_s0.sdf