CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192771_p7 (106317)

Formula C₆H₁₆NO₅

MW 182.2

InChIKey FQORWEQXRQVPBZ-NEWUYULSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.54

logP -4.3358

PSA 128.79

MR 40.7301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.04233

PM7_Total_Energy_ev -2609.64217

PM7_Electronic_Energy_ev -14602.53977

PM7_Dipole_Debye 8.1802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.804

PM7_LUMO_Energy_ev -3.441

PM7_COSMO_Area_square_ang 203.73

PM7_COSMO_Volue_cubic_ang 217.12

PM7_Electron_Affinity_ev 3.441

PM7_Ionization_Energy_ev 13.804

PM7_Energy_Gap_ev 10.363

PM7_Global_Hardness_ev 5.1815

PM7_Global_Softness_ev 0.1929943066679533

PM7_Chemical_Potential_ev -8.6225

PM7_Electronigativity_ev 8.6225

PM7_Back_Donation_Energy_ev -1.295375

PM7_Electrophilicity_ev 7.174322710605037

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]ammonium

SMILES C(C(C(C(C(CO)O)O)O)[NH3+])O

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

InChI 1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/fC6H16NO5/h7H/q+1

InChI_3D 1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:28cCCCCCCN+OOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s1;s2;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s7;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;1,-1,0;-1,0,0;6,0,0;4,1,0;2,1,0;3,-1,0;0,-.5,0;0,.5,0;5,-.5,0;5,.5,0;1,.5,0;4,-.5,0;2,-.5,0;3,.5,0;1.5,-1,0;.5,-1,0;-1.25,-.433,0;6.25,-.433,0;4.433,1.25,0;1.567,1.25,0;3.433,-1.25,0;1,-1.5,0;

Duplicates ChEBI192771_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p7.sdf

Formula	C₆H₁₆NO₅
MW	182.2
InChIKey	FQORWEQXRQVPBZ-NEWUYULSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.54
logP	-4.3358
PSA	128.79
MR	40.7301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.04233
PM7_Total_Energy_ev	-2609.64217
PM7_Electronic_Energy_ev	-14602.53977
PM7_Dipole_Debye	8.1802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.804
PM7_LUMO_Energy_ev	-3.441
PM7_COSMO_Area_square_ang	203.73
PM7_COSMO_Volue_cubic_ang	217.12
PM7_Electron_Affinity_ev	3.441
PM7_Ionization_Energy_ev	13.804
PM7_Energy_Gap_ev	10.363
PM7_Global_Hardness_ev	5.1815
PM7_Global_Softness_ev	0.1929943066679533
PM7_Chemical_Potential_ev	-8.6225
PM7_Electronigativity_ev	8.6225
PM7_Back_Donation_Energy_ev	-1.295375
PM7_Electrophilicity_ev	7.174322710605037
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxy-1-(hydroxymethyl)pentyl]ammonium
SMILES	C(C(C(C(C(CO)O)O)O)[NH3+])O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](CO)[NH3+])O)O)O
InChI	1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/fC6H16NO5/h7H/q+1
InChI_3D	1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:28cCCCCCCN+OOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s1;s2;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s7;/rC:;5,0,0;1,0,0;4,0,0;2,0,0;3,0,0;1,-1,0;-1,0,0;6,0,0;4,1,0;2,1,0;3,-1,0;0,-.5,0;0,.5,0;5,-.5,0;5,.5,0;1,.5,0;4,-.5,0;2,-.5,0;3,.5,0;1.5,-1,0;.5,-1,0;-1.25,-.433,0;6.25,-.433,0;4.433,1.25,0;1.567,1.25,0;3.433,-1.25,0;1,-1.5,0;
Duplicates	ChEBI192771_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p7.sdf