CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32541_p0 (10326)

Formula C₈H₁₇NO₂

MW 159.23

InChIKey SZGAAHDUAFVZSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 0.2765

PSA 40.54

MR 44.8278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.69967

PM7_Total_Energy_ev -1988.8267

PM7_Electronic_Energy_ev -11271.34501

PM7_Dipole_Debye 2.03372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev 0.759

PM7_COSMO_Area_square_ang 208.63

PM7_COSMO_Volue_cubic_ang 221.85

PM7_Electron_Affinity_ev -0.759

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 9.498

PM7_Global_Hardness_ev 4.749

PM7_Global_Softness_ev 0.2105706464518846

PM7_Chemical_Potential_ev -3.99

PM7_Electronigativity_ev 3.99

PM7_Back_Donation_Energy_ev -1.18725

PM7_Electrophilicity_ev 1.6761528742893241

OPENEYE_Name (4~{S},5~{R})-4-(dimethylamino)-5-hydroxy-hexanal

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

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

InChI 1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3

InChI_3D 1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,8,7,9,10,11/E:(2,3)/rA:28cCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s7;s3s4s7;d1;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;/rC:;-2.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.366,-2.0981,0;1,0,0;-1.134,-3.9641,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.866,-1.0981,0;-2.866,-1.0981,0;-2.366,-.5981,0;-3.4821,-2.1651,0;-2.9821,-3.0311,0;-3.6651,-2.8481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.134,-4.4641,0;

Duplicates ChEBI32541_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p0.sdf

Formula	C₈H₁₇NO₂
MW	159.23
InChIKey	SZGAAHDUAFVZSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	0.2765
PSA	40.54
MR	44.8278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.69967
PM7_Total_Energy_ev	-1988.8267
PM7_Electronic_Energy_ev	-11271.34501
PM7_Dipole_Debye	2.03372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	0.759
PM7_COSMO_Area_square_ang	208.63
PM7_COSMO_Volue_cubic_ang	221.85
PM7_Electron_Affinity_ev	-0.759
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	9.498
PM7_Global_Hardness_ev	4.749
PM7_Global_Softness_ev	0.2105706464518846
PM7_Chemical_Potential_ev	-3.99
PM7_Electronigativity_ev	3.99
PM7_Back_Donation_Energy_ev	-1.18725
PM7_Electrophilicity_ev	1.6761528742893241
OPENEYE_Name	(4~{S},5~{R})-4-(dimethylamino)-5-hydroxy-hexanal
SMILES	C(=O)CCC(C(C)O)N(C)C
Canonical_SMILES	O=CCC[C@H](N(C)C)[C@H](O)C
InChI	1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3
InChI_3D	1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,8,7,9,10,11/E:(2,3)/rA:28cCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s7;s3s4s7;d1;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;/rC:;-2.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.366,-2.0981,0;1,0,0;-1.134,-3.9641,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.866,-1.0981,0;-2.866,-1.0981,0;-2.366,-.5981,0;-3.4821,-2.1651,0;-2.9821,-3.0311,0;-3.6651,-2.8481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.134,-4.4641,0;
Duplicates	ChEBI32541_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p0.sdf