CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32569_p0 (10338)

Formula C₈H₁₇NO₄

MW 191.23

InChIKey IJUPCLYLISRDRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP -1.7819

PSA 81

MR 47.1514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.12264

PM7_Total_Energy_ev -2578.89629

PM7_Electronic_Energy_ev -15608.18524

PM7_Dipole_Debye 2.59711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 213.89

PM7_COSMO_Volue_cubic_ang 241.58

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 9.45

PM7_Global_Hardness_ev 4.725

PM7_Global_Softness_ev 0.21164021164021163

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.18125

PM7_Electrophilicity_ev 2.0042226455026455

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-3-(dimethylamino)-2,4,5-trihydroxy-hexanal

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

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

InChI 1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3

InChI_3D 1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1

AuxInfo 1/0/N:2,3,4,1,7,5,6,8,9,10,12,11,13/E:(2,3)/rA:30cCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s5;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s8;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.134,-3.2321,0;.7321,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.134,-2.2321,0;1,0,0;-1.366,-.366,0;-2.866,-2.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.634,-3.2321,0;.366,-3.2321,0;-.134,-3.7321,0;.9821,-2.1651,0;.4821,-1.299,0;1.1651,-1.4821,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.366,.134,0;-3.299,-3.2141,0;-2.366,-1.5981,0;

Duplicates ChEBI32569_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p0.sdf

Formula	C₈H₁₇NO₄
MW	191.23
InChIKey	IJUPCLYLISRDRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	-1.7819
PSA	81
MR	47.1514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.12264
PM7_Total_Energy_ev	-2578.89629
PM7_Electronic_Energy_ev	-15608.18524
PM7_Dipole_Debye	2.59711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	213.89
PM7_COSMO_Volue_cubic_ang	241.58
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	9.45
PM7_Global_Hardness_ev	4.725
PM7_Global_Softness_ev	0.21164021164021163
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.18125
PM7_Electrophilicity_ev	2.0042226455026455
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-3-(dimethylamino)-2,4,5-trihydroxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)O)N(C)C)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@H](O)C)O)N(C)C)O
InChI	1/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3
InChI_3D	1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/t5-,6+,7-,8-/m1/s1
AuxInfo	1/0/N:2,3,4,1,7,5,6,8,9,10,12,11,13/E:(2,3)/rA:30cCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s5;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s8;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.134,-3.2321,0;.7321,-1.7321,0;-.5,-.866,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-.134,-2.2321,0;1,0,0;-1.366,-.366,0;-2.866,-2.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.634,-3.2321,0;.366,-3.2321,0;-.134,-3.7321,0;.9821,-2.1651,0;.4821,-1.299,0;1.1651,-1.4821,0;-.067,-1.116,0;-1.433,-1.4821,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.366,.134,0;-3.299,-3.2141,0;-2.366,-1.5981,0;
Duplicates	ChEBI32569_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32569_p0.sdf