CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32540_p0 (10324)

Formula C₈H₁₇NO₃

MW 175.23

InChIKey VTJCSBJRQLZNHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP -0.7527

PSA 60.77

MR 45.9896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.97625

PM7_Total_Energy_ev -2284.05344

PM7_Electronic_Energy_ev -13322.525

PM7_Dipole_Debye 2.03762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 209.81

PM7_COSMO_Volue_cubic_ang 231.81

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.822

PM7_Global_Hardness_ev 4.911

PM7_Global_Softness_ev 0.20362451639177356

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.22775

PM7_Electrophilicity_ev 2.140320199552026

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

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

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

InChI 1/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3

InChI_3D 1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1

AuxInfo 1/0/N:2,3,4,5,1,8,7,6,9,10,12,11/E:(2,3)/rA:29cCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s5;s3s4s7;d1;s6;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;-2.2321,.134,0;-1,-3.4641,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-2.7321,-.7321,0;-1.5,-2.5981,0;1,0,0;.366,-1.366,0;-3.5981,-.2321,0;-.25,.433,0;-1.799,-.116,0;-2.6651,.384,0;-1.9821,.567,0;-.567,-3.2141,0;-1.433,-3.7141,0;-.75,-3.8971,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-3,-2.5981,0;-1.616,-.799,0;-2.116,-1.6651,0;-.933,-.616,0;-.567,-1.9821,0;-2.9821,-1.1651,0;.799,-1.116,0;-4.0311,-.4821,0;

Duplicates ChEBI32540_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p0.sdf

Formula	C₈H₁₇NO₃
MW	175.23
InChIKey	VTJCSBJRQLZNHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	-0.7527
PSA	60.77
MR	45.9896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.97625
PM7_Total_Energy_ev	-2284.05344
PM7_Electronic_Energy_ev	-13322.525
PM7_Dipole_Debye	2.03762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	209.81
PM7_COSMO_Volue_cubic_ang	231.81
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.822
PM7_Global_Hardness_ev	4.911
PM7_Global_Softness_ev	0.20362451639177356
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.22775
PM7_Electrophilicity_ev	2.140320199552026
OPENEYE_Name	(2~{R},3~{S},5~{R})-3-(dimethylamino)-2,5-dihydroxy-hexanal
SMILES	C(=O)C(C(CC(C)O)N(C)C)O
Canonical_SMILES	O=C[C@@H]([C@@H](N(C)C)C[C@H](O)C)O
InChI	1/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3
InChI_3D	1S/C8H17NO3/c1-6(11)4-7(9(2)3)8(12)5-10/h5-8,11-12H,4H2,1-3H3/t6-,7+,8+/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,8,7,6,9,10,12,11/E:(2,3)/rA:29cCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s2s5;s3s4s7;d1;s6;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;-2.2321,.134,0;-1,-3.4641,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-2.7321,-.7321,0;-1.5,-2.5981,0;1,0,0;.366,-1.366,0;-3.5981,-.2321,0;-.25,.433,0;-1.799,-.116,0;-2.6651,.384,0;-1.9821,.567,0;-.567,-3.2141,0;-1.433,-3.7141,0;-.75,-3.8971,0;-2.5,-2.0981,0;-2.5,-3.0981,0;-3,-2.5981,0;-1.616,-.799,0;-2.116,-1.6651,0;-.933,-.616,0;-.567,-1.9821,0;-2.9821,-1.1651,0;.799,-1.116,0;-4.0311,-.4821,0;
Duplicates	ChEBI32540_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32540_p0.sdf