CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28945_s0_p0 (8504)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey BGMYHTUCJVZIRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.5

logP -3.3196

PSA 113.18

MR 41.3677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.84924

PM7_Total_Energy_ev -2575.29615

PM7_Electronic_Energy_ev -13839.88854

PM7_Dipole_Debye 1.6202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev 1.55

PM7_COSMO_Area_square_ang 192.06

PM7_COSMO_Volue_cubic_ang 201.69

PM7_Electron_Affinity_ev -1.55

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 11.673

PM7_Global_Hardness_ev 5.8365

PM7_Global_Softness_ev 0.17133556069562236

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.459125

PM7_Electrophilicity_ev 1.5740668422856163

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol

SMILES C1(C(C(NC(C1O)O)CO)O)O

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

InChI 1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2

InChI_3D 1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6+/m1/s1

AuxInfo 1/0/N:6,4,2,1,3,5,7,12,9,8,10,11/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;0,2.5104,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.706,2.5259,0;-2.311,4.168,0;

Duplicates ChEBI28945_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p0.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	BGMYHTUCJVZIRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.5
logP	-3.3196
PSA	113.18
MR	41.3677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.84924
PM7_Total_Energy_ev	-2575.29615
PM7_Electronic_Energy_ev	-13839.88854
PM7_Dipole_Debye	1.6202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	1.55
PM7_COSMO_Area_square_ang	192.06
PM7_COSMO_Volue_cubic_ang	201.69
PM7_Electron_Affinity_ev	-1.55
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	11.673
PM7_Global_Hardness_ev	5.8365
PM7_Global_Softness_ev	0.17133556069562236
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.459125
PM7_Electrophilicity_ev	1.5740668422856163
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
SMILES	C1(C(C(NC(C1O)O)CO)O)O
Canonical_SMILES	OC[C@H]1N[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2
InChI_3D	1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6+/m1/s1
AuxInfo	1/0/N:6,4,2,1,3,5,7,12,9,8,10,11/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;0,2.5104,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;1.706,2.5259,0;-2.311,4.168,0;
Duplicates	ChEBI28945_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28945_s0_p0.sdf