CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41105_p7 (12988)

Formula C₆H₁₆N₂O₄

MW 180.2

InChIKey SQTHUUHOUPJYLK-RTYJSYMSNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP -4.7222

PSA 125.2

MR 41.3426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.78362

PM7_Total_Energy_ev -2490.83307

PM7_Electronic_Energy_ev -14454.8695

PM7_Dipole_Debye 6.83039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.651

PM7_LUMO_Energy_ev -7.082

PM7_COSMO_Area_square_ang 199.8

PM7_COSMO_Volue_cubic_ang 210.5

PM7_Electron_Affinity_ev 7.082

PM7_Ionization_Energy_ev 17.651

PM7_Energy_Gap_ev 10.569

PM7_Global_Hardness_ev 5.2845

PM7_Global_Softness_ev 0.1892326615573848

PM7_Chemical_Potential_ev -12.3665

PM7_Electronigativity_ev 12.3665

PM7_Back_Donation_Energy_ev -1.321125

PM7_Electrophilicity_ev 14.469705956098023

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(azaniumylmethyl)-2,4,5-trihydroxy-tetrahydropyran-3-yl]ammonium

SMILES C1(C(C(C(OC1O)C[NH3+])O)O)[NH3+]

Canonical_SMILES [NH3+]C[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/p+2/fC6H16N2O4/h7-8H/q+2

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

AuxInfo 1/1/N:6,4,1,3,2,5,8,7,11,10,12,9/F:m/rA:28cCCCCCCN+N+OOOOHHHHHHHHHHHHHHHH/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;s7;s8;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;1.8182,4.0831,0;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;1.9417,2.9719,0;1.0033,3.3177,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.2874,3.9103,0;1.349,4.256,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-1.933,-.978,0;1.9911,4.5523,0;

Duplicates ChEBI41105_p7;ChEBI43305_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p7.sdf

Formula	C₆H₁₆N₂O₄
MW	180.2
InChIKey	SQTHUUHOUPJYLK-RTYJSYMSNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	-4.7222
PSA	125.2
MR	41.3426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.78362
PM7_Total_Energy_ev	-2490.83307
PM7_Electronic_Energy_ev	-14454.8695
PM7_Dipole_Debye	6.83039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.651
PM7_LUMO_Energy_ev	-7.082
PM7_COSMO_Area_square_ang	199.8
PM7_COSMO_Volue_cubic_ang	210.5
PM7_Electron_Affinity_ev	7.082
PM7_Ionization_Energy_ev	17.651
PM7_Energy_Gap_ev	10.569
PM7_Global_Hardness_ev	5.2845
PM7_Global_Softness_ev	0.1892326615573848
PM7_Chemical_Potential_ev	-12.3665
PM7_Electronigativity_ev	12.3665
PM7_Back_Donation_Energy_ev	-1.321125
PM7_Electrophilicity_ev	14.469705956098023
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(azaniumylmethyl)-2,4,5-trihydroxy-tetrahydropyran-3-yl]ammonium
SMILES	C1(C(C(C(OC1O)C[NH3+])O)O)[NH3+]
Canonical_SMILES	[NH3+]C[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/p+2/fC6H16N2O4/h7-8H/q+2
InChI_3D	1S/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/p+2/t2-,3-,4-,5-,6+/m1/s1
AuxInfo	1/1/N:6,4,1,3,2,5,8,7,11,10,12,9/F:m/rA:28cCCCCCCN+N+OOOOHHHHHHHHHHHHHHHH/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;s7;s8;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;1.8182,4.0831,0;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;1.9417,2.9719,0;1.0033,3.3177,0;-.9927,-1.3182,0;-1.633,-1.6183,0;2.2874,3.9103,0;1.349,4.256,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-1.933,-.978,0;1.9911,4.5523,0;
Duplicates	ChEBI41105_p7;ChEBI43305_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41105_p7.sdf