CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46991_s0_p0 (13745)

Formula C₅H₁₁NO₄

MW 149.15

InChIKey OEVMNXDFKAZCIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

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 -2.73

logP -1.9156

PSA 95.94

MR 31.3128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.71699

PM7_Total_Energy_ev -2129.86602

PM7_Electronic_Energy_ev -10629.528

PM7_Dipole_Debye 3.40165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.957

PM7_LUMO_Energy_ev 1.421

PM7_COSMO_Area_square_ang 164.26

PM7_COSMO_Volue_cubic_ang 168.85

PM7_Electron_Affinity_ev -1.421

PM7_Ionization_Energy_ev 9.957

PM7_Energy_Gap_ev 11.378

PM7_Global_Hardness_ev 5.689

PM7_Global_Softness_ev 0.17577781683951485

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -1.42225

PM7_Electrophilicity_ev 1.6009688873264194

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-5-aminotetrahydropyran-2,3,4-triol

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

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

InChI 1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2

InChI_3D 1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,9,10,7/rA:21cCCCCCNOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s3;s4;s5;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-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;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI46991_s0_p0;ChEBI46992_p0;ChEBI46993_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p0.sdf

Formula	C₅H₁₁NO₄
MW	149.15
InChIKey	OEVMNXDFKAZCIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
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	-2.73
logP	-1.9156
PSA	95.94
MR	31.3128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.71699
PM7_Total_Energy_ev	-2129.86602
PM7_Electronic_Energy_ev	-10629.528
PM7_Dipole_Debye	3.40165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.957
PM7_LUMO_Energy_ev	1.421
PM7_COSMO_Area_square_ang	164.26
PM7_COSMO_Volue_cubic_ang	168.85
PM7_Electron_Affinity_ev	-1.421
PM7_Ionization_Energy_ev	9.957
PM7_Energy_Gap_ev	11.378
PM7_Global_Hardness_ev	5.689
PM7_Global_Softness_ev	0.17577781683951485
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-1.42225
PM7_Electrophilicity_ev	1.6009688873264194
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-5-aminotetrahydropyran-2,3,4-triol
SMILES	C1C(C(C(C(O1)O)O)O)N
Canonical_SMILES	N[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2
InChI_3D	1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,9,10,7/rA:21cCCCCCNOOOOHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s3;s4;s5;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-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;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI46991_s0_p0;ChEBI46992_p0;ChEBI46993_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p0.sdf