CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01296_s0_p0 (1507)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey MSWZFWKMSRAUBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.25

logP -2.5547

PSA 116.17

MR 37.2816

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.91508

PM7_Total_Energy_ev -2575.08061

PM7_Electronic_Energy_ev -13856.96767

PM7_Dipole_Debye 1.24721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev 1.126

PM7_COSMO_Area_square_ang 193.5

PM7_COSMO_Volue_cubic_ang 201.59

PM7_Electron_Affinity_ev -1.126

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 11.37

PM7_Global_Hardness_ev 5.685

PM7_Global_Softness_ev 0.1759014951627089

PM7_Chemical_Potential_ev -4.559

PM7_Electronigativity_ev 4.559

PM7_Back_Donation_Energy_ev -1.42125

PM7_Electrophilicity_ev 1.8280106420404574

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

SMILES C1(C(C(C(OC1O)CO)O)O)N

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

InChI 1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2

InChI_3D 1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

AuxInfo 1/0/N:6,4,1,3,2,5,7,12,10,9,11,8/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s4s5;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates DB01296_s0_p0;DB02678_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p0.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	MSWZFWKMSRAUBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.25
logP	-2.5547
PSA	116.17
MR	37.2816
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.91508
PM7_Total_Energy_ev	-2575.08061
PM7_Electronic_Energy_ev	-13856.96767
PM7_Dipole_Debye	1.24721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	1.126
PM7_COSMO_Area_square_ang	193.5
PM7_COSMO_Volue_cubic_ang	201.59
PM7_Electron_Affinity_ev	-1.126
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	11.37
PM7_Global_Hardness_ev	5.685
PM7_Global_Softness_ev	0.1759014951627089
PM7_Chemical_Potential_ev	-4.559
PM7_Electronigativity_ev	4.559
PM7_Back_Donation_Energy_ev	-1.42125
PM7_Electrophilicity_ev	1.8280106420404574
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(C(OC1O)CO)O)O)N
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2
InChI_3D	1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:6,4,1,3,2,5,7,12,10,9,11,8/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s4s5;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s7;s9;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	DB01296_s0_p0;DB02678_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01296_s0_p0.sdf