CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27955_p0 (7939)

Formula C₆H₁₄N₂O₄

MW 178.19

InChIKey ANLMVXSIPASBFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -4.63

logP -2.5012

PSA 132.96

MR 38.904

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.8414

PM7_Total_Energy_ev -2479.98888

PM7_Electronic_Energy_ev -13868.97711

PM7_Dipole_Debye 2.16091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev 1.658

PM7_COSMO_Area_square_ang 190.42

PM7_COSMO_Volue_cubic_ang 205.7

PM7_Electron_Affinity_ev -1.658

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 12.142

PM7_Global_Hardness_ev 6.071

PM7_Global_Softness_ev 0.1647175094712568

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -1.51775

PM7_Electrophilicity_ev 1.603901251853072

OPENEYE_Name (1~{R},3~{S},4~{R},6~{S})-4,6-diaminocyclohexane-1,2,3,5-tetrol

SMILES C1(C(C(C(C(C1O)O)O)N)O)N

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

InChI 1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2

InChI_3D 1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(4,5)(7,8)(10,11)/rA:26cCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;/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;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-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;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;

Duplicates ChEBI27955_p0;ChEBI81194_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p0.sdf

Formula	C₆H₁₄N₂O₄
MW	178.19
InChIKey	ANLMVXSIPASBFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-4.63
logP	-2.5012
PSA	132.96
MR	38.904
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.8414
PM7_Total_Energy_ev	-2479.98888
PM7_Electronic_Energy_ev	-13868.97711
PM7_Dipole_Debye	2.16091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	1.658
PM7_COSMO_Area_square_ang	190.42
PM7_COSMO_Volue_cubic_ang	205.7
PM7_Electron_Affinity_ev	-1.658
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	12.142
PM7_Global_Hardness_ev	6.071
PM7_Global_Softness_ev	0.1647175094712568
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-1.51775
PM7_Electrophilicity_ev	1.603901251853072
OPENEYE_Name	(1~{R},3~{S},4~{R},6~{S})-4,6-diaminocyclohexane-1,2,3,5-tetrol
SMILES	C1(C(C(C(C(C1O)O)O)N)O)N
Canonical_SMILES	N[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2
InChI_3D	1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(4,5)(7,8)(10,11)/rA:26cCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s3;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;/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;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-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;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;
Duplicates	ChEBI27955_p0;ChEBI81194_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p0.sdf