CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27955_p7 (7940)

Formula C₆H₁₆N₂O₄

MW 180.2

InChIKey ANLMVXSIPASBFL-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 1

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -4.63

logP -5.3354

PSA 136.2

MR 41.4194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.67672

PM7_Total_Energy_ev -2490.48276

PM7_Electronic_Energy_ev -14452.40275

PM7_Dipole_Debye 9.22942

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -18.05

PM7_LUMO_Energy_ev -7.64

PM7_COSMO_Area_square_ang 197.89

PM7_COSMO_Volue_cubic_ang 214.59

PM7_Electron_Affinity_ev 7.64

PM7_Ionization_Energy_ev 18.05

PM7_Energy_Gap_ev 10.41

PM7_Global_Hardness_ev 5.205

PM7_Global_Softness_ev 0.19212295869356388

PM7_Chemical_Potential_ev -12.845

PM7_Electronigativity_ev 12.845

PM7_Back_Donation_Energy_ev -1.30125

PM7_Electrophilicity_ev 15.849570124879923

OPENEYE_Name [(1~{S},3~{R},4~{S},6~{R})-3-azaniumyl-2,4,5,6-tetrahydroxy-cyclohexyl]ammonium

SMILES C1(C(C(C(C(C1O)O)O)[NH3+])O)[NH3+]

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

InChI 1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/fC6H16N2O4/h7-8H/q+2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(4,5)(7,8)(10,11)/F:m/E:m/rA:28cCCCCCCN+N+OOOOHHHHHHHHHHHHHHHH/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;s7;s8;/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;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;

Duplicates ChEBI27955_p7;ChEBI81194_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p7.sdf

Formula	C₆H₁₆N₂O₄
MW	180.2
InChIKey	ANLMVXSIPASBFL-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	1
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-4.63
logP	-5.3354
PSA	136.2
MR	41.4194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.67672
PM7_Total_Energy_ev	-2490.48276
PM7_Electronic_Energy_ev	-14452.40275
PM7_Dipole_Debye	9.22942
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-18.05
PM7_LUMO_Energy_ev	-7.64
PM7_COSMO_Area_square_ang	197.89
PM7_COSMO_Volue_cubic_ang	214.59
PM7_Electron_Affinity_ev	7.64
PM7_Ionization_Energy_ev	18.05
PM7_Energy_Gap_ev	10.41
PM7_Global_Hardness_ev	5.205
PM7_Global_Softness_ev	0.19212295869356388
PM7_Chemical_Potential_ev	-12.845
PM7_Electronigativity_ev	12.845
PM7_Back_Donation_Energy_ev	-1.30125
PM7_Electrophilicity_ev	15.849570124879923
OPENEYE_Name	[(1~{S},3~{R},4~{S},6~{R})-3-azaniumyl-2,4,5,6-tetrahydroxy-cyclohexyl]ammonium
SMILES	C1(C(C(C(C(C1O)O)O)[NH3+])O)[NH3+]
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1[NH3+])O)[NH3+]
InChI	1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/fC6H16N2O4/h7-8H/q+2
InChI_3D	1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/t1-,2+,3-,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(4,5)(7,8)(10,11)/F:m/E:m/rA:28cCCCCCCN+N+OOOOHHHHHHHHHHHHHHHH/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;s7;s8;/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;-.9927,-1.3182,0;-1.633,-1.6183,0;2.6776,.3072,0;3.0837,.8861,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.9652,3.2297,0;-.9574,3.8189,0;-1.933,-.978,0;2.5049,1.2922,0;
Duplicates	ChEBI27955_p7;ChEBI81194_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27955_p7.sdf