CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32537_p0 (10320)

Formula C₆H₁₃NO₃

MW 147.17

InChIKey WPJRFCZKZXBUNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.6553

PSA 83.55

MR 36.187

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.40783

PM7_Total_Energy_ev -1984.60098

PM7_Electronic_Energy_ev -9955.97184

PM7_Dipole_Debye 3.82701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 181.75

PM7_COSMO_Volue_cubic_ang 188.91

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.314

PM7_Global_Hardness_ev 5.157

PM7_Global_Softness_ev 0.19391118867558657

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.28925

PM7_Electrophilicity_ev 2.195858153965484

OPENEYE_Name (3~{R},4~{S},5~{S})-3-amino-4,5-dihydroxy-hexanal

SMILES C(=O)CC(C(C(C)O)O)N

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

InChI 1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3

InChI_3D 1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1

AuxInfo 1/0/N:2,3,1,5,4,6,7,8,9,10/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;s7;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.866,-.7321,0;-2.299,-1.4821,0;-3.299,-3.2141,0;-.201,-2.8481,0;

Duplicates ChEBI32537_p0;ChEBI32539_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p0.sdf

Formula	C₆H₁₃NO₃
MW	147.17
InChIKey	WPJRFCZKZXBUNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.6553
PSA	83.55
MR	36.187
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.40783
PM7_Total_Energy_ev	-1984.60098
PM7_Electronic_Energy_ev	-9955.97184
PM7_Dipole_Debye	3.82701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	181.75
PM7_COSMO_Volue_cubic_ang	188.91
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.314
PM7_Global_Hardness_ev	5.157
PM7_Global_Softness_ev	0.19391118867558657
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.28925
PM7_Electrophilicity_ev	2.195858153965484
OPENEYE_Name	(3~{R},4~{S},5~{S})-3-amino-4,5-dihydroxy-hexanal
SMILES	C(=O)CC(C(C(C)O)O)N
Canonical_SMILES	C[C@@H]([C@H]([C@@H](CC=O)N)O)O
InChI	1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3
InChI_3D	1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1
AuxInfo	1/0/N:2,3,1,5,4,6,7,8,9,10/rA:23cCCCCCCNOOOHHHHHHHHHHHHH/rB:;s1;s3;s2;s4s5;s4;d1;s5;s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;s7;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.866,-1.2321,0;1,0,0;-2.866,-2.9641,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.866,-.7321,0;-2.299,-1.4821,0;-3.299,-3.2141,0;-.201,-2.8481,0;
Duplicates	ChEBI32537_p0;ChEBI32539_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32537_p0.sdf