CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28295_p0 (8136)

Formula C₆H₁₄N₂O₃

MW 162.19

InChIKey DTFAJAKTSMLKAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.27

logP -1.472

PSA 112.73

MR 37.7422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.85562

PM7_Total_Energy_ev -2184.7148

PM7_Electronic_Energy_ev -11961.78485

PM7_Dipole_Debye 4.47245

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.993

PM7_LUMO_Energy_ev 1.516

PM7_COSMO_Area_square_ang 184.71

PM7_COSMO_Volue_cubic_ang 196.35

PM7_Electron_Affinity_ev -1.516

PM7_Ionization_Energy_ev 9.993

PM7_Energy_Gap_ev 11.509

PM7_Global_Hardness_ev 5.7545

PM7_Global_Softness_ev 0.17377704405248068

PM7_Chemical_Potential_ev -4.2385

PM7_Electronigativity_ev 4.2385

PM7_Back_Donation_Energy_ev -1.438625

PM7_Electrophilicity_ev 1.560942067077939

OPENEYE_Name (1~{R},3~{S},4~{R},6~{S})-4,6-diaminocyclohexane-1,2,3-triol

SMILES C1C(C(C(C(C1N)O)O)O)N

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

InChI 1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2

InChI_3D 1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI28295_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p0.sdf

Formula	C₆H₁₄N₂O₃
MW	162.19
InChIKey	DTFAJAKTSMLKAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.27
logP	-1.472
PSA	112.73
MR	37.7422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.85562
PM7_Total_Energy_ev	-2184.7148
PM7_Electronic_Energy_ev	-11961.78485
PM7_Dipole_Debye	4.47245
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.993
PM7_LUMO_Energy_ev	1.516
PM7_COSMO_Area_square_ang	184.71
PM7_COSMO_Volue_cubic_ang	196.35
PM7_Electron_Affinity_ev	-1.516
PM7_Ionization_Energy_ev	9.993
PM7_Energy_Gap_ev	11.509
PM7_Global_Hardness_ev	5.7545
PM7_Global_Softness_ev	0.17377704405248068
PM7_Chemical_Potential_ev	-4.2385
PM7_Electronigativity_ev	4.2385
PM7_Back_Donation_Energy_ev	-1.438625
PM7_Electrophilicity_ev	1.560942067077939
OPENEYE_Name	(1~{R},3~{S},4~{R},6~{S})-4,6-diaminocyclohexane-1,2,3-triol
SMILES	C1C(C(C(C(C1N)O)O)O)N
Canonical_SMILES	N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2
InChI_3D	1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8)(9,10)/rA:25cCCCCCCNNOOOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.9122,.4164,0;2.7627,1.2694,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI28295_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28295_p0.sdf