CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17702 (6563)

Formula C₅H₁₂O₅

MW 152.15

InChIKey SDXWEZQDLHNYFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -2.9447

PSA 101.15

MR 31.996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.16284

PM7_Total_Energy_ev -2252.69068

PM7_Electronic_Energy_ev -10973.23444

PM7_Dipole_Debye 4.44769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.537

PM7_LUMO_Energy_ev 1.881

PM7_COSMO_Area_square_ang 172.98

PM7_COSMO_Volue_cubic_ang 178.79

PM7_Electron_Affinity_ev -1.881

PM7_Ionization_Energy_ev 10.537

PM7_Energy_Gap_ev 12.418

PM7_Global_Hardness_ev 6.209

PM7_Global_Softness_ev 0.16105653084232566

PM7_Chemical_Potential_ev -4.328

PM7_Electronigativity_ev 4.328

PM7_Back_Donation_Energy_ev -1.55225

PM7_Electrophilicity_ev 1.5084219681108069

OPENEYE_Name (3~{S})-2-(hydroxymethyl)butane-1,2,3,4-tetrol

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

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

InChI 1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2

InChI_3D 1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(7,8)/rA:22cCCCCCOOOOOHHHHHHHHHHHH/rB:;;s1;s2s3s4;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s6;s7;s8;s9;s10;/rC:;2,-1,0;3,0,0;1,0,0;2,0,0;-1,0,0;2,-2,0;4,0,0;1,1,0;2,1,0;0,-.5,0;0,.5,0;1.5,-1,0;2.5,-1,0;3,-.5,0;3,.5,0;1,-.5,0;-1.25,-.433,0;1.567,-2.25,0;4.25,-.433,0;.567,1.25,0;2.433,1.25,0;

Duplicates ChEBI17702;ChEBI48307;ChEBI48310_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17702.sdf

Formula	C₅H₁₂O₅
MW	152.15
InChIKey	SDXWEZQDLHNYFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-2.9447
PSA	101.15
MR	31.996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.16284
PM7_Total_Energy_ev	-2252.69068
PM7_Electronic_Energy_ev	-10973.23444
PM7_Dipole_Debye	4.44769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.537
PM7_LUMO_Energy_ev	1.881
PM7_COSMO_Area_square_ang	172.98
PM7_COSMO_Volue_cubic_ang	178.79
PM7_Electron_Affinity_ev	-1.881
PM7_Ionization_Energy_ev	10.537
PM7_Energy_Gap_ev	12.418
PM7_Global_Hardness_ev	6.209
PM7_Global_Softness_ev	0.16105653084232566
PM7_Chemical_Potential_ev	-4.328
PM7_Electronigativity_ev	4.328
PM7_Back_Donation_Energy_ev	-1.55225
PM7_Electrophilicity_ev	1.5084219681108069
OPENEYE_Name	(3~{S})-2-(hydroxymethyl)butane-1,2,3,4-tetrol
SMILES	C(C(C(CO)(CO)O)O)O
Canonical_SMILES	OC[C@@H](C(CO)(CO)O)O
InChI	1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2
InChI_3D	1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(7,8)/rA:22cCCCCCOOOOOHHHHHHHHHHHH/rB:;;s1;s2s3s4;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s6;s7;s8;s9;s10;/rC:;2,-1,0;3,0,0;1,0,0;2,0,0;-1,0,0;2,-2,0;4,0,0;1,1,0;2,1,0;0,-.5,0;0,.5,0;1.5,-1,0;2.5,-1,0;3,-.5,0;3,.5,0;1,-.5,0;-1.25,-.433,0;1.567,-2.25,0;4.25,-.433,0;.567,1.25,0;2.433,1.25,0;
Duplicates	ChEBI17702;ChEBI48307;ChEBI48310_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17702.sdf