CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03246 (3526)

Formula C₅H₁₀O₅

MW 150.13

InChIKey SRBFZHDQGSBBOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

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 -2.4

logP -2.5823

PSA 90.15

MR 29.7672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.32745

PM7_Total_Energy_ev -2225.88641

PM7_Electronic_Energy_ev -10839.5618

PM7_Dipole_Debye 4.10312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev 1.198

PM7_COSMO_Area_square_ang 158.41

PM7_COSMO_Volue_cubic_ang 163.27

PM7_Electron_Affinity_ev -1.198

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 11.459

PM7_Global_Hardness_ev 5.7295

PM7_Global_Softness_ev 0.17453529976437734

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.432375

PM7_Electrophilicity_ev 1.7919968801815167

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-tetrahydropyran-2,3,4,5-tetrol

SMILES C1C(C(C(C(O1)O)O)O)O

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

InChI 1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

InChI_3D 1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s1;s2;s3;s4;s5;s7;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB03246;DB03389;DB03911_s0;DB04286

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03246.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03246.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03246.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	SRBFZHDQGSBBOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
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	-2.4
logP	-2.5823
PSA	90.15
MR	29.7672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.32745
PM7_Total_Energy_ev	-2225.88641
PM7_Electronic_Energy_ev	-10839.5618
PM7_Dipole_Debye	4.10312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	1.198
PM7_COSMO_Area_square_ang	158.41
PM7_COSMO_Volue_cubic_ang	163.27
PM7_Electron_Affinity_ev	-1.198
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	11.459
PM7_Global_Hardness_ev	5.7295
PM7_Global_Softness_ev	0.17453529976437734
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.432375
PM7_Electrophilicity_ev	1.7919968801815167
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-tetrahydropyran-2,3,4,5-tetrol
SMILES	C1C(C(C(C(O1)O)O)O)O
Canonical_SMILES	O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2
InChI_3D	1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s1;s2;s3;s4;s5;s7;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB03246;DB03389;DB03911_s0;DB04286
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03246.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03246.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03246.sdf