CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03947_t0 (4242)

Formula C₅H₁₀O₅

MW 150.13

InChIKey ZAQJHHRNXZUBTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP -2.7381

PSA 97.99

MR 30.9962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.38162

PM7_Total_Energy_ev -2225.5177

PM7_Electronic_Energy_ev -10186.75382

PM7_Dipole_Debye 3.37369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 171.73

PM7_COSMO_Volue_cubic_ang 170.32

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -5.4505

PM7_Electronigativity_ev 5.4505

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 2.860108813901993

OPENEYE_Name (3~{S},4~{S})-1,3,4,5-tetrahydroxypentan-2-one

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

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

InChI 1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2

InChI_3D 1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1

AuxInfo 1/0/N:3,2,5,1,4,8,7,10,6,9/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;;s1;s3s4;d1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;-2,3.4641,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;

Duplicates DB03947_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t0.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	ZAQJHHRNXZUBTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	-2.7381
PSA	97.99
MR	30.9962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.38162
PM7_Total_Energy_ev	-2225.5177
PM7_Electronic_Energy_ev	-10186.75382
PM7_Dipole_Debye	3.37369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	171.73
PM7_COSMO_Volue_cubic_ang	170.32
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-5.4505
PM7_Electronigativity_ev	5.4505
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	2.860108813901993
OPENEYE_Name	(3~{S},4~{S})-1,3,4,5-tetrahydroxypentan-2-one
SMILES	C(=O)(CO)C(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@@H](C(=O)CO)O)O
InChI	1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2
InChI_3D	1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1
AuxInfo	1/0/N:3,2,5,1,4,8,7,10,6,9/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;;s1;s3s4;d1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s5;s7;s8;s9;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,-1.7321,0;-2,3.4641,0;.366,1.366,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;
Duplicates	DB03947_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03947_t0.sdf