CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02469_p0 (2739)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey RJKBJEZZABBYBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP -1.5271

PSA 95.94

MR 36.1198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.8913

PM7_Total_Energy_ev -2279.95234

PM7_Electronic_Energy_ev -12114.96482

PM7_Dipole_Debye 2.0577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev 1.335

PM7_COSMO_Area_square_ang 183.27

PM7_COSMO_Volue_cubic_ang 191.32

PM7_Electron_Affinity_ev -1.335

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 11.402

PM7_Global_Hardness_ev 5.701

PM7_Global_Softness_ev 0.17540782318891424

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.42525

PM7_Electrophilicity_ev 1.6718081038414314

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

SMILES C1(C(C(C(OC1C)O)O)O)N

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

InChI 1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3

InChI_3D 1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:6,4,1,2,3,5,7,9,10,11,8/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s1;s4s5;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;/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;1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates DB02469_p0;DB03439_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	RJKBJEZZABBYBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	-1.5271
PSA	95.94
MR	36.1198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.8913
PM7_Total_Energy_ev	-2279.95234
PM7_Electronic_Energy_ev	-12114.96482
PM7_Dipole_Debye	2.0577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	1.335
PM7_COSMO_Area_square_ang	183.27
PM7_COSMO_Volue_cubic_ang	191.32
PM7_Electron_Affinity_ev	-1.335
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	11.402
PM7_Global_Hardness_ev	5.701
PM7_Global_Softness_ev	0.17540782318891424
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.42525
PM7_Electrophilicity_ev	1.6718081038414314
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-5-amino-6-methyl-tetrahydropyran-2,3,4-triol
SMILES	C1(C(C(C(OC1C)O)O)O)N
Canonical_SMILES	C[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1N)O)O
InChI	1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3
InChI_3D	1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:6,4,1,2,3,5,7,9,10,11,8/rA:24cCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4;s1;s4s5;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;/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;1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	DB02469_p0;DB03439_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02469_p0.sdf