CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192771_p0 (106316)

Formula C₆H₁₅NO₅

MW 181.19

InChIKey FQORWEQXRQVPBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.54

logP -2.9187

PSA 127.17

MR 39.4724

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.82517

PM7_Total_Energy_ev -2602.21279

PM7_Electronic_Energy_ev -14032.60109

PM7_Dipole_Debye 2.3173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev 1.952

PM7_COSMO_Area_square_ang 205.2

PM7_COSMO_Volue_cubic_ang 214.33

PM7_Electron_Affinity_ev -1.952

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 12.019

PM7_Global_Hardness_ev 6.0095

PM7_Global_Softness_ev 0.16640319494134287

PM7_Chemical_Potential_ev -4.0575

PM7_Electronigativity_ev 4.0575

PM7_Back_Donation_Energy_ev -1.502375

PM7_Electrophilicity_ev 1.3697733796488893

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-5-aminohexane-1,2,3,4,6-pentol

SMILES C(C(C(C(C(CO)O)O)O)N)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:27cCCCCCCNOOOOOHHHHHHHHHHHHHHH/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;/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;1.433,1.25,0;.567,1.25,0;-1.25,-.433,0;6.25,.433,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;

Duplicates ChEBI192771_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p0.sdf

Formula	C₆H₁₅NO₅
MW	181.19
InChIKey	FQORWEQXRQVPBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.54
logP	-2.9187
PSA	127.17
MR	39.4724
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.82517
PM7_Total_Energy_ev	-2602.21279
PM7_Electronic_Energy_ev	-14032.60109
PM7_Dipole_Debye	2.3173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	1.952
PM7_COSMO_Area_square_ang	205.2
PM7_COSMO_Volue_cubic_ang	214.33
PM7_Electron_Affinity_ev	-1.952
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	12.019
PM7_Global_Hardness_ev	6.0095
PM7_Global_Softness_ev	0.16640319494134287
PM7_Chemical_Potential_ev	-4.0575
PM7_Electronigativity_ev	4.0575
PM7_Back_Donation_Energy_ev	-1.502375
PM7_Electrophilicity_ev	1.3697733796488893
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-5-aminohexane-1,2,3,4,6-pentol
SMILES	C(C(C(C(C(CO)O)O)O)N)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N
InChI	1/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2
InChI_3D	1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/t3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:27cCCCCCCNOOOOOHHHHHHHHHHHHHHH/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;/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;1.433,1.25,0;.567,1.25,0;-1.25,-.433,0;6.25,.433,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;
Duplicates	ChEBI192771_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192771_p0.sdf