CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41105_p0 (12987)

Formula C₆H₁₄N₂O₄

MW 178.19

InChIKey SQTHUUHOUPJYLK-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 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.36

logP -1.888

PSA 121.96

MR 38.8272

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.22753

PM7_Total_Energy_ev -2479.64887

PM7_Electronic_Energy_ev -13892.12509

PM7_Dipole_Debye 2.72979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev 1.236

PM7_COSMO_Area_square_ang 193.89

PM7_COSMO_Volue_cubic_ang 206.09

PM7_Electron_Affinity_ev -1.236

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 10.862

PM7_Global_Hardness_ev 5.431

PM7_Global_Softness_ev 0.18412815319462345

PM7_Chemical_Potential_ev -4.195

PM7_Electronigativity_ev 4.195

PM7_Back_Donation_Energy_ev -1.35775

PM7_Electrophilicity_ev 1.6201459215614067

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

SMILES C1(C(C(C(OC1O)CN)O)O)N

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

InChI 1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2

InChI_3D 1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-,6+/m1/s1

AuxInfo 1/0/N:6,4,1,3,2,5,8,7,11,10,12,9/rA:26cCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s6;s4s5;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.0517,3.4643,0;1.239,3.7637,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;

Duplicates ChEBI41105_p0;ChEBI43305_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p0.sdf

Formula	C₆H₁₄N₂O₄
MW	178.19
InChIKey	SQTHUUHOUPJYLK-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	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.36
logP	-1.888
PSA	121.96
MR	38.8272
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.22753
PM7_Total_Energy_ev	-2479.64887
PM7_Electronic_Energy_ev	-13892.12509
PM7_Dipole_Debye	2.72979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	1.236
PM7_COSMO_Area_square_ang	193.89
PM7_COSMO_Volue_cubic_ang	206.09
PM7_Electron_Affinity_ev	-1.236
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	10.862
PM7_Global_Hardness_ev	5.431
PM7_Global_Softness_ev	0.18412815319462345
PM7_Chemical_Potential_ev	-4.195
PM7_Electronigativity_ev	4.195
PM7_Back_Donation_Energy_ev	-1.35775
PM7_Electrophilicity_ev	1.6201459215614067
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-6-(aminomethyl)tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(C(OC1O)CN)O)O)N
Canonical_SMILES	NC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2
InChI_3D	1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3-,4-,5-,6+/m1/s1
AuxInfo	1/0/N:6,4,1,3,2,5,8,7,11,10,12,9/rA:26cCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s6;s4s5;s2;s3;s5;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.2132,2.441,0;-1.4629,-1.1481,0;1.5589,3.3794,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;2.0517,3.4643,0;1.239,3.7637,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;
Duplicates	ChEBI41105_p0;ChEBI43305_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p0.sdf