CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46991_s0_p7 (13746)

Formula C₅H₁₂NO₄

MW 150.15

InChIKey OEVMNXDFKAZCIM-JRCZSOSSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.73

logP -3.3327

PSA 97.56

MR 32.5705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.6563

PM7_Total_Energy_ev -2136.71494

PM7_Electronic_Energy_ev -10923.68764

PM7_Dipole_Debye 10.57362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.992

PM7_LUMO_Energy_ev -4.166

PM7_COSMO_Area_square_ang 165.82

PM7_COSMO_Volue_cubic_ang 169.66

PM7_Electron_Affinity_ev 4.166

PM7_Ionization_Energy_ev 13.992

PM7_Energy_Gap_ev 9.826

PM7_Global_Hardness_ev 4.913

PM7_Global_Softness_ev 0.2035416242621616

PM7_Chemical_Potential_ev -9.079

PM7_Electronigativity_ev 9.079

PM7_Back_Donation_Energy_ev -1.22825

PM7_Electrophilicity_ev 8.388789029106452

OPENEYE_Name [(3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxytetrahydropyran-3-yl]ammonium

SMILES C1C(C(C(C(O1)O)O)O)[NH3+]

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

InChI 1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/fC5H12NO4/h6H/q+1

InChI_3D 1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,7/F:m/rA:22cCCCCCN+OOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s3;s4;s5;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s6;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.933,-.978,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-1.633,-1.6183,0;

Duplicates ChEBI46991_s0_p7;ChEBI46992_p7;ChEBI46993_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p7.sdf

Formula	C₅H₁₂NO₄
MW	150.15
InChIKey	OEVMNXDFKAZCIM-JRCZSOSSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.73
logP	-3.3327
PSA	97.56
MR	32.5705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.6563
PM7_Total_Energy_ev	-2136.71494
PM7_Electronic_Energy_ev	-10923.68764
PM7_Dipole_Debye	10.57362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.992
PM7_LUMO_Energy_ev	-4.166
PM7_COSMO_Area_square_ang	165.82
PM7_COSMO_Volue_cubic_ang	169.66
PM7_Electron_Affinity_ev	4.166
PM7_Ionization_Energy_ev	13.992
PM7_Energy_Gap_ev	9.826
PM7_Global_Hardness_ev	4.913
PM7_Global_Softness_ev	0.2035416242621616
PM7_Chemical_Potential_ev	-9.079
PM7_Electronigativity_ev	9.079
PM7_Back_Donation_Energy_ev	-1.22825
PM7_Electrophilicity_ev	8.388789029106452
OPENEYE_Name	[(3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxytetrahydropyran-3-yl]ammonium
SMILES	C1C(C(C(C(O1)O)O)O)[NH3+]
Canonical_SMILES	O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+]
InChI	1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/fC5H12NO4/h6H/q+1
InChI_3D	1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,7/F:m/rA:22cCCCCCN+OOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s1s5;s3;s4;s5;s1;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s6;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.933,-.978,0;.9521,-1.8113,0;2.9122,.4164,0;.8933,2.8253,0;-1.633,-1.6183,0;
Duplicates	ChEBI46991_s0_p7;ChEBI46992_p7;ChEBI46993_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46991_s0_p7.sdf