CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20993_p0 (7287)

Formula C₆H₁₃NO₅

MW 179.17

InChIKey FZHXIRIBWMQPQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.71

logP -2.7121

PSA 124.01

MR 38.5106

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.37983

PM7_Total_Energy_ev -2574.86329

PM7_Electronic_Energy_ev -13491.598

PM7_Dipole_Debye 4.13524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 197.73

PM7_COSMO_Volue_cubic_ang 211.11

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 10.052

PM7_Global_Hardness_ev 5.026

PM7_Global_Softness_ev 0.19896538002387584

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.2565

PM7_Electrophilicity_ev 2.4860725228810185

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-amino-3,4,5,6-tetrahydroxy-hexanal

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

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

InChI 1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2

InChI_3D 1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s2;s4;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;4.2631,-3.116,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;

Duplicates ChEBI20993_p0;ChEBI27503_p0;ChEBI60313_p0;ChEBI177035_m2_s0_p0;ChEBI194163_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p0.sdf

Formula	C₆H₁₃NO₅
MW	179.17
InChIKey	FZHXIRIBWMQPQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.71
logP	-2.7121
PSA	124.01
MR	38.5106
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.37983
PM7_Total_Energy_ev	-2574.86329
PM7_Electronic_Energy_ev	-13491.598
PM7_Dipole_Debye	4.13524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	197.73
PM7_COSMO_Volue_cubic_ang	211.11
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	10.052
PM7_Global_Hardness_ev	5.026
PM7_Global_Softness_ev	0.19896538002387584
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.2565
PM7_Electrophilicity_ev	2.4860725228810185
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-amino-3,4,5,6-tetrahydroxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)O)O)N
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O
InChI	1/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2
InChI_3D	1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:25cCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;s2;s4;s5;s6;s1;s2;s2;s3;s4;s5;s6;s7;s7;s9;s10;s11;s12;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;3.8301,-3.366,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.799,-.616,0;-1.366,.134,0;4.2631,-3.116,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;
Duplicates	ChEBI20993_p0;ChEBI27503_p0;ChEBI60313_p0;ChEBI177035_m2_s0_p0;ChEBI194163_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20993_p0.sdf