CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32574_p0 (10348)

Formula C₈H₁₇NO₃

MW 175.23

InChIKey WMUYJHSRMOORHK-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 3

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 -0.95

logP -0.7527

PSA 60.77

MR 45.9896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.06134

PM7_Total_Energy_ev -2284.17776

PM7_Electronic_Energy_ev -13381.62003

PM7_Dipole_Debye 4.11933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 211.12

PM7_COSMO_Volue_cubic_ang 232.87

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -4.056

PM7_Electronigativity_ev 4.056

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 1.6810889025137952

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

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

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

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

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

AuxInfo 1/0/N:2,3,4,5,1,7,6,8,9,10,11,12/E:(2,3)/rA:29cCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;2.9641,-2.866,0;-1.134,-2.2321,0;.366,-3.0981,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;1.2321,-1.866,0;-.134,-2.2321,0;1,0,0;1.5981,-3.2321,0;1.7321,-1,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-1.134,-1.7321,0;-1.634,-2.2321,0;-1.134,-2.7321,0;-.067,-3.3481,0;.799,-2.8481,0;.616,-3.5311,0;-.933,-.616,0;-.75,-1.299,0;.616,-.933,0;2.3481,-1.933,0;.9821,-2.299,0;1.8481,-3.6651,0;2.2321,-1,0;

Duplicates ChEBI32574_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p0.sdf

Formula	C₈H₁₇NO₃
MW	175.23
InChIKey	WMUYJHSRMOORHK-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	3
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	-0.95
logP	-0.7527
PSA	60.77
MR	45.9896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.06134
PM7_Total_Energy_ev	-2284.17776
PM7_Electronic_Energy_ev	-13381.62003
PM7_Dipole_Debye	4.11933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	211.12
PM7_COSMO_Volue_cubic_ang	232.87
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-4.056
PM7_Electronigativity_ev	4.056
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	1.6810889025137952
OPENEYE_Name	(3~{R},4~{R},5~{R})-3-(dimethylamino)-4,5-dihydroxy-hexanal
SMILES	C(=O)CC(C(C(C)O)O)N(C)C
Canonical_SMILES	O=CC[C@H]([C@H]([C@H](O)C)O)N(C)C
InChI	1/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3
InChI_3D	1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/t6-,7-,8+/m1/s1
AuxInfo	1/0/N:2,3,4,5,1,7,6,8,9,10,11,12/E:(2,3)/rA:29cCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;/rC:;2.9641,-2.866,0;-1.134,-2.2321,0;.366,-3.0981,0;-.5,-.866,0;.366,-1.366,0;2.0981,-2.366,0;1.2321,-1.866,0;-.134,-2.2321,0;1,0,0;1.5981,-3.2321,0;1.7321,-1,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;3.3971,-3.116,0;-1.134,-1.7321,0;-1.634,-2.2321,0;-1.134,-2.7321,0;-.067,-3.3481,0;.799,-2.8481,0;.616,-3.5311,0;-.933,-.616,0;-.75,-1.299,0;.616,-.933,0;2.3481,-1.933,0;.9821,-2.299,0;1.8481,-3.6651,0;2.2321,-1,0;
Duplicates	ChEBI32574_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p0.sdf