CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02227 (2483)

Formula C₆H₁₀O₅

MW 162.14

InChIKey YRPRHLNMFWDGSL-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.97

logP -1.4183

PSA 86.99

MR 34.0224

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.86355

PM7_Total_Energy_ev -2348.67408

PM7_Electronic_Energy_ev -11437.55233

PM7_Dipole_Debye 3.62616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev 0.404

PM7_COSMO_Area_square_ang 178.2

PM7_COSMO_Volue_cubic_ang 180.57

PM7_Electron_Affinity_ev -0.404

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 11.096

PM7_Global_Hardness_ev 5.548

PM7_Global_Softness_ev 0.1802451333813987

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.387

PM7_Electrophilicity_ev 2.3847094448449893

OPENEYE_Name (2~{S},4~{S},5~{S})-4,5-dihydroxytetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1CC(C(CO1)O)O)O

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

InChI 1/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1

AuxInfo 1/1/N:2,3,5,6,4,1,10,11,7,9,8/E:(9,10)/F:2,3,5,6,4,1,10,11,9,7,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s1s2;s2;s3s5;d1;s3s4;s1;s5;s6;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;/rC:-1.2132,2.441,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates DB02227

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02227.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02227.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02227.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	YRPRHLNMFWDGSL-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.97
logP	-1.4183
PSA	86.99
MR	34.0224
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.86355
PM7_Total_Energy_ev	-2348.67408
PM7_Electronic_Energy_ev	-11437.55233
PM7_Dipole_Debye	3.62616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	0.404
PM7_COSMO_Area_square_ang	178.2
PM7_COSMO_Volue_cubic_ang	180.57
PM7_Electron_Affinity_ev	-0.404
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	11.096
PM7_Global_Hardness_ev	5.548
PM7_Global_Softness_ev	0.1802451333813987
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.387
PM7_Electrophilicity_ev	2.3847094448449893
OPENEYE_Name	(2~{S},4~{S},5~{S})-4,5-dihydroxytetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1CC(C(CO1)O)O)O
Canonical_SMILES	O[C@H]1CO[C@@H](C[C@@H]1O)C(=O)O
InChI	1/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/t3-,4-,5-/m0/s1
AuxInfo	1/1/N:2,3,5,6,4,1,10,11,7,9,8/E:(9,10)/F:2,3,5,6,4,1,10,11,9,7,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:;;s1s2;s2;s3s5;d1;s3s4;s1;s5;s6;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;/rC:-1.2132,2.441,0;-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;;.8675,.4975,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;1.1236,-1.3417,0;2.5912,.7997,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-2.3716,3.08,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	DB02227
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02227.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02227.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02227.sdf